Molecule SMILES: OC1C2CC3C(O)C1N23
Rotational constants A, B, C (GHz): 2.22113, 2.10395, 1.59153
Dipole moment mu (Debye): 0.8941
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 917.578
Zero-point vibrational energy (Hartree): 0.148918
Internal energy at 0 K (Hartree): -439.012905
Internal energy at 298.15 K (Hartree): -439.005257
Enthalpy at 298.15 K (Hartree): -439.004313
Free energy at 298.15 K (Hartree): -439.044708
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1704.8145686731
Atomization energy at 298.15 K (kcal/mol): -1716.0130942871
Atomization enthalpy at 298.15 K (kcal/mol): -1726.0890063
Atomization free energy at 298.15 K (kcal/mol): -1581.6376895181