Molecule SMILES: c1noc(=O)n1CC=O
Rotational constants A, B, C (GHz): 3.48918, 1.10386, 0.88862
Dipole moment mu (Debye): 2.9229
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1204.7519
Zero-point vibrational energy (Hartree): 0.088231
Internal energy at 0 K (Hartree): -489.899427
Internal energy at 298.15 K (Hartree): -489.891594
Enthalpy at 298.15 K (Hartree): -489.89065
Free energy at 298.15 K (Hartree): -489.933393
Heat capacity at 298.15 K (cal/mol K): 26.83
Atomization energy at 0 K (kcal/mol): -1349.011318092
Atomization energy at 298.15 K (kcal/mol): -1355.649735803
Atomization enthalpy at 298.15 K (kcal/mol): -1362.760667791
Atomization free energy at 298.15 K (kcal/mol): -1260.0550147431