Molecule SMILES: CC12C(O)C3N1CC23O
Rotational constants A, B, C (GHz): 2.48741, 1.5697, 1.47129
Dipole moment mu (Debye): 2.3303
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1002.4834
Zero-point vibrational energy (Hartree): 0.146389
Internal energy at 0 K (Hartree): -438.99256
Internal energy at 298.15 K (Hartree): -438.984235
Enthalpy at 298.15 K (Hartree): -438.983291
Free energy at 298.15 K (Hartree): -439.024852
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -1692.0478980681
Atomization energy at 298.15 K (kcal/mol): -1702.821600089
Atomization enthalpy at 298.15 K (kcal/mol): -1712.897512102
Atomization free energy at 298.15 K (kcal/mol): -1569.177870814