Molecule SMILES: CC1C(O)CN1CC=O
Rotational constants A, B, C (GHz): 3.69239, 0.85416, 0.76123
Dipole moment mu (Debye): 2.9997
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1500.6505
Zero-point vibrational energy (Hartree): 0.16809
Internal energy at 0 K (Hartree): -440.25998
Internal energy at 298.15 K (Hartree): -440.250012
Enthalpy at 298.15 K (Hartree): -440.249067
Free energy at 298.15 K (Hartree): -440.29562
Heat capacity at 298.15 K (cal/mol K): 35.535
Atomization energy at 0 K (kcal/mol): -1859.513734934
Atomization energy at 298.15 K (kcal/mol): -1871.033545156
Atomization enthalpy at 298.15 K (kcal/mol): -1882.29482167
Atomization free energy at 298.15 K (kcal/mol): -1725.37364604