Molecule SMILES: CC1C2OC1C2NC=O
Rotational constants A, B, C (GHz): 4.60901, 0.91327, 0.83506
Dipole moment mu (Debye): 4.4415
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1387.2085
Zero-point vibrational energy (Hartree): 0.146858
Internal energy at 0 K (Hartree): -439.036439
Internal energy at 298.15 K (Hartree): -439.027943
Enthalpy at 298.15 K (Hartree): -439.026999
Free energy at 298.15 K (Hartree): -439.070468
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1719.582365479
Atomization energy at 298.15 K (kcal/mol): -1730.248763461
Atomization enthalpy at 298.15 K (kcal/mol): -1740.324675474
Atomization free energy at 298.15 K (kcal/mol): -1597.802321358