Molecule SMILES: [O-]C(=O)C[NH+]1CC2CC12
Rotational constants A, B, C (GHz): 4.02832, 0.96199, 0.92746
Dipole moment mu (Debye): 5.5161
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1299.3281
Zero-point vibrational energy (Hartree): 0.148165
Internal energy at 0 K (Hartree): -439.070926
Internal energy at 298.15 K (Hartree): -439.062905
Enthalpy at 298.15 K (Hartree): -439.061961
Free energy at 298.15 K (Hartree): -439.104395
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1741.223268362
Atomization energy at 298.15 K (kcal/mol): -1752.187733119
Atomization enthalpy at 298.15 K (kcal/mol): -1762.263645132
Atomization free energy at 298.15 K (kcal/mol): -1619.091819201