Molecule SMILES: CC1CC(CC([O-])=O)[NH2+]1
Rotational constants A, B, C (GHz): 3.75683, 0.89959, 0.79779
Dipole moment mu (Debye): 5.959
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1462.2327
Zero-point vibrational energy (Hartree): 0.17167
Internal energy at 0 K (Hartree): -440.312284
Internal energy at 298.15 K (Hartree): -440.303306
Enthalpy at 298.15 K (Hartree): -440.302362
Free energy at 298.15 K (Hartree): -440.346879
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -1892.3349656701
Atomization energy at 298.15 K (kcal/mol): -1904.4760098021
Atomization enthalpy at 298.15 K (kcal/mol): -1915.7379138251
Atomization free energy at 298.15 K (kcal/mol): -1757.5391298711