Molecule SMILES: CC1(CC([O-])=O)CC[NH2+]1
Rotational constants A, B, C (GHz): 2.9752, 1.13705, 1.0266
Dipole moment mu (Debye): 6.2311
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1242.612
Zero-point vibrational energy (Hartree): 0.171218
Internal energy at 0 K (Hartree): -440.311588
Internal energy at 298.15 K (Hartree): -440.302589
Enthalpy at 298.15 K (Hartree): -440.301645
Free energy at 298.15 K (Hartree): -440.34591
Heat capacity at 298.15 K (cal/mol K): 33.601
Atomization energy at 0 K (kcal/mol): -1891.898219406
Atomization energy at 298.15 K (kcal/mol): -1904.0260858491
Atomization enthalpy at 298.15 K (kcal/mol): -1915.2879898721
Atomization free energy at 298.15 K (kcal/mol): -1756.93107365