Molecule SMILES: OCC12CC1NCC2=O
Rotational constants A, B, C (GHz): 2.72125, 1.53398, 1.1266
Dipole moment mu (Debye): 3.1571
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1087.8969
Zero-point vibrational energy (Hartree): 0.14898
Internal energy at 0 K (Hartree): -439.082206
Internal energy at 298.15 K (Hartree): -439.074088
Enthalpy at 298.15 K (Hartree): -439.073144
Free energy at 298.15 K (Hartree): -439.114893
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1748.301569882
Atomization energy at 298.15 K (kcal/mol): -1759.2051662661
Atomization enthalpy at 298.15 K (kcal/mol): -1769.281078279
Atomization free energy at 298.15 K (kcal/mol): -1625.679408683