Molecule SMILES: OC1CN=C(C1)NC=O
Rotational constants A, B, C (GHz): 3.33509, 1.0813, 0.89646
Dipole moment mu (Debye): 2.2493
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1277.3744
Zero-point vibrational energy (Hartree): 0.136953
Internal energy at 0 K (Hartree): -455.187913
Internal energy at 298.15 K (Hartree): -455.179467
Enthalpy at 298.15 K (Hartree): -455.178523
Free energy at 298.15 K (Hartree): -455.221621
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1666.029492401
Atomization energy at 298.15 K (kcal/mol): -1675.83808558
Atomization enthalpy at 298.15 K (kcal/mol): -1685.321001588
Atomization free energy at 298.15 K (kcal/mol): -1550.4253918581