Molecule SMILES: OC12CNC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.34031, 1.92085, 1.72819
Dipole moment mu (Debye): 1.268
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 883.5371
Zero-point vibrational energy (Hartree): 0.125701
Internal energy at 0 K (Hartree): -437.882097
Internal energy at 298.15 K (Hartree): -437.874824
Enthalpy at 298.15 K (Hartree): -437.873879
Free energy at 298.15 K (Hartree): -437.913383
Heat capacity at 298.15 K (cal/mol K): 28.994
Atomization energy at 0 K (kcal/mol): -1623.073991315
Atomization energy at 298.15 K (kcal/mol): -1632.730727316
Atomization enthalpy at 298.15 K (kcal/mol): -1641.62001981
Atomization free energy at 298.15 K (kcal/mol): -1512.943651779