Molecule SMILES: CC1CC([NH3+])C1C([O-])=O
Rotational constants A, B, C (GHz): 1.95805, 1.7396, 1.09337
Dipole moment mu (Debye): 6.1701
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1159.2695
Zero-point vibrational energy (Hartree): 0.171718
Internal energy at 0 K (Hartree): -440.314791
Internal energy at 298.15 K (Hartree): -440.305799
Enthalpy at 298.15 K (Hartree): -440.304855
Free energy at 298.15 K (Hartree): -440.34874
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1893.9081307331
Atomization energy at 298.15 K (kcal/mol): -1906.0403897391
Atomization enthalpy at 298.15 K (kcal/mol): -1917.302293762
Atomization free energy at 298.15 K (kcal/mol): -1758.7069241201