Molecule SMILES: CC1=COC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.20636, 1.42504, 0.99258
Dipole moment mu (Debye): 3.1857
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1128.1326
Zero-point vibrational energy (Hartree): 0.113794
Internal energy at 0 K (Hartree): -454.016545
Internal energy at 298.15 K (Hartree): -454.008602
Enthalpy at 298.15 K (Hartree): -454.007658
Free energy at 298.15 K (Hartree): -454.04928
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1558.8371500031
Atomization energy at 298.15 K (kcal/mol): -1567.1842747211
Atomization enthalpy at 298.15 K (kcal/mol): -1575.481198719
Atomization free energy at 298.15 K (kcal/mol): -1455.993444975