Molecule SMILES: OC(C=O)C1CN2CC12
Rotational constants A, B, C (GHz): 3.68762, 1.03862, 0.90207
Dipole moment mu (Debye): 1.7242
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1280.8035
Zero-point vibrational energy (Hartree): 0.146915
Internal energy at 0 K (Hartree): -439.035665
Internal energy at 298.15 K (Hartree): -439.027252
Enthalpy at 298.15 K (Hartree): -439.026308
Free energy at 298.15 K (Hartree): -439.069412
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1719.0966735131
Atomization energy at 298.15 K (kcal/mol): -1729.815154742
Atomization enthalpy at 298.15 K (kcal/mol): -1739.891066755
Atomization free energy at 298.15 K (kcal/mol): -1597.139671854