Molecule SMILES: OC1CC11N=CNC1=O
Rotational constants A, B, C (GHz): 2.79171, 1.58466, 1.18183
Dipole moment mu (Debye): 3.3771
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1015.5065
Zero-point vibrational energy (Hartree): 0.113452
Internal energy at 0 K (Hartree): -453.976543
Internal energy at 298.15 K (Hartree): -453.968898
Enthalpy at 298.15 K (Hartree): -453.967954
Free energy at 298.15 K (Hartree): -454.008673
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1533.735534985
Atomization energy at 298.15 K (kcal/mol): -1542.2696573851
Atomization enthalpy at 298.15 K (kcal/mol): -1550.5665813831
Atomization free energy at 298.15 K (kcal/mol): -1430.512187012