Molecule SMILES: OC1(CC1)C1CN=CO1
Rotational constants A, B, C (GHz): 3.20278, 1.34803, 1.13433
Dipole moment mu (Debye): 0.6842
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1099.4937
Zero-point vibrational energy (Hartree): 0.148029
Internal energy at 0 K (Hartree): -439.078377
Internal energy at 298.15 K (Hartree): -439.070154
Enthalpy at 298.15 K (Hartree): -439.06921
Free energy at 298.15 K (Hartree): -439.111601
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1745.8988379211
Atomization energy at 298.15 K (kcal/mol): -1756.73654586
Atomization enthalpy at 298.15 K (kcal/mol): -1766.812457873
Atomization free energy at 298.15 K (kcal/mol): -1623.613649055