Molecule SMILES: OC1CCC2=NON=C12
Rotational constants A, B, C (GHz): 3.13263, 1.59209, 1.18328
Dipole moment mu (Debye): 3.3185
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 999.4255
Zero-point vibrational energy (Hartree): 0.114263
Internal energy at 0 K (Hartree): -453.90523
Internal energy at 298.15 K (Hartree): -453.898212
Enthalpy at 298.15 K (Hartree): -453.897268
Free energy at 298.15 K (Hartree): -453.936803
Heat capacity at 298.15 K (cal/mol K): 26.969
Atomization energy at 0 K (kcal/mol): -1488.9859856681
Atomization energy at 298.15 K (kcal/mol): -1497.9135562111
Atomization enthalpy at 298.15 K (kcal/mol): -1506.2104802091
Atomization free energy at 298.15 K (kcal/mol): -1385.413115182