Molecule SMILES: OC1CC11CN=CO1
Rotational constants A, B, C (GHz): 4.37822, 1.68271, 1.46604
Dipole moment mu (Debye): 2.9387
Isotropic polarizability alpha (Bohr^3): 61.54
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 860.6149
Zero-point vibrational energy (Hartree): 0.119202
Internal energy at 0 K (Hartree): -399.786126
Internal energy at 298.15 K (Hartree): -399.779075
Enthalpy at 298.15 K (Hartree): -399.778131
Free energy at 298.15 K (Hartree): -399.817521
Heat capacity at 298.15 K (cal/mol K): 26.44
Atomization energy at 0 K (kcal/mol): -1466.6993760241
Atomization energy at 298.15 K (kcal/mol): -1475.60623877
Atomization enthalpy at 298.15 K (kcal/mol): -1483.903790277
Atomization free energy at 298.15 K (kcal/mol): -1365.764553374