Molecule SMILES: OC12CNC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.81192, 1.58614, 1.29485
Dipole moment mu (Debye): 2.8408
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 991.5432
Zero-point vibrational energy (Hartree): 0.12518
Internal energy at 0 K (Hartree): -437.88186
Internal energy at 298.15 K (Hartree): -437.874352
Enthalpy at 298.15 K (Hartree): -437.873408
Free energy at 298.15 K (Hartree): -437.913666
Heat capacity at 298.15 K (cal/mol K): 29.314
Atomization energy at 0 K (kcal/mol): -1622.9252716821
Atomization energy at 298.15 K (kcal/mol): -1632.4345430681
Atomization enthalpy at 298.15 K (kcal/mol): -1641.324463071
Atomization free energy at 298.15 K (kcal/mol): -1513.121236826