Molecule SMILES: CC1(CN=CO1)C#N
Rotational constants A, B, C (GHz): 3.52319, 1.79095, 1.64575
Dipole moment mu (Debye): 3.1646
Isotropic polarizability alpha (Bohr^3): 61.72
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 827.3367
Zero-point vibrational energy (Hartree): 0.107563
Internal energy at 0 K (Hartree): -378.748395
Internal energy at 298.15 K (Hartree): -378.741126
Enthalpy at 298.15 K (Hartree): -378.740182
Free energy at 298.15 K (Hartree): -378.780173
Heat capacity at 298.15 K (cal/mol K): 26.228
Atomization energy at 0 K (kcal/mol): -1431.094515364
Atomization energy at 298.15 K (kcal/mol): -1438.976028404
Atomization enthalpy at 298.15 K (kcal/mol): -1446.680583906
Atomization free energy at 298.15 K (kcal/mol): -1337.0334263