Molecule SMILES: CC12C(O)C3(O)C1NC23
Rotational constants A, B, C (GHz): 2.19669, 1.98468, 1.25169
Dipole moment mu (Debye): 1.1957
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1021.8269
Zero-point vibrational energy (Hartree): 0.146543
Internal energy at 0 K (Hartree): -438.987365
Internal energy at 298.15 K (Hartree): -438.978893
Enthalpy at 298.15 K (Hartree): -438.977949
Free energy at 298.15 K (Hartree): -439.019774
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1688.7879888131
Atomization energy at 298.15 K (kcal/mol): -1699.469447011
Atomization enthalpy at 298.15 K (kcal/mol): -1709.545359024
Atomization free energy at 298.15 K (kcal/mol): -1565.991380112