Molecule SMILES: CC1NC2(CC12O)C=O
Rotational constants A, B, C (GHz): 2.61476, 1.33978, 1.09409
Dipole moment mu (Debye): 4.0082
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1159.8426
Zero-point vibrational energy (Hartree): 0.145532
Internal energy at 0 K (Hartree): -439.050574
Internal energy at 298.15 K (Hartree): -439.041447
Enthalpy at 298.15 K (Hartree): -439.040503
Free energy at 298.15 K (Hartree): -439.084292
Heat capacity at 298.15 K (cal/mol K): 33.792
Atomization energy at 0 K (kcal/mol): -1728.452205194
Atomization energy at 298.15 K (kcal/mol): -1738.7226449971
Atomization enthalpy at 298.15 K (kcal/mol): -1748.79855701
Atomization free energy at 298.15 K (kcal/mol): -1606.477005774