Molecule SMILES: C1CC(C1)C1CN=CO1
Rotational constants A, B, C (GHz): 3.79272, 1.09726, 1.06455
Dipole moment mu (Debye): 1.8213
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1222.5824
Zero-point vibrational energy (Hartree): 0.1733
Internal energy at 0 K (Hartree): -403.154529
Internal energy at 298.15 K (Hartree): -403.146494
Enthalpy at 298.15 K (Hartree): -403.14555
Free energy at 298.15 K (Hartree): -403.188005
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1930.0181361381
Atomization energy at 298.15 K (kcal/mol): -1942.7515487661
Atomization enthalpy at 298.15 K (kcal/mol): -1954.013452789
Atomization free energy at 298.15 K (kcal/mol): -1794.7761414401