Molecule SMILES: OC12CNC1CC2=O
Rotational constants A, B, C (GHz): 3.18275, 2.21486, 1.61722
Dipole moment mu (Debye): 2.1334
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 802.6387
Zero-point vibrational energy (Hartree): 0.118503
Internal energy at 0 K (Hartree): -399.768238
Internal energy at 298.15 K (Hartree): -399.761011
Enthalpy at 298.15 K (Hartree): -399.760067
Free energy at 298.15 K (Hartree): -399.799771
Heat capacity at 298.15 K (cal/mol K): 27.214
Atomization energy at 0 K (kcal/mol): -1455.474495032
Atomization energy at 298.15 K (kcal/mol): -1464.270916194
Atomization enthalpy at 298.15 K (kcal/mol): -1472.568467701
Atomization free energy at 298.15 K (kcal/mol): -1354.626268624