Molecule SMILES: OC12CCC1=CNC2=O
Rotational constants A, B, C (GHz): 2.68517, 1.83448, 1.30595
Dipole moment mu (Debye): 3.1414
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 963.5902
Zero-point vibrational energy (Hartree): 0.125245
Internal energy at 0 K (Hartree): -437.889016
Internal energy at 298.15 K (Hartree): -437.881483
Enthalpy at 298.15 K (Hartree): -437.880539
Free energy at 298.15 K (Hartree): -437.920714
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1627.4157260861
Atomization energy at 298.15 K (kcal/mol): -1636.909309747
Atomization enthalpy at 298.15 K (kcal/mol): -1645.79922975
Atomization free energy at 298.15 K (kcal/mol): -1517.5439202581