Molecule SMILES: CN=C1OC(C)C=C1
Rotational constants A, B, C (GHz): 4.26188, 1.52621, 1.20129
Dipole moment mu (Debye): 2.8616
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1027.2765
Zero-point vibrational energy (Hartree): 0.141866
Internal energy at 0 K (Hartree): -363.890163
Internal energy at 298.15 K (Hartree): -363.882064
Enthalpy at 298.15 K (Hartree): -363.88112
Free energy at 298.15 K (Hartree): -363.923309
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1668.316762706
Atomization energy at 298.15 K (kcal/mol): -1678.343729017
Atomization enthalpy at 298.15 K (kcal/mol): -1687.827272534
Atomization free energy at 298.15 K (kcal/mol): -1555.365770215