Molecule SMILES: OC1CC1C1=CN=CO1
Rotational constants A, B, C (GHz): 3.88697, 1.19761, 1.05327
Dipole moment mu (Debye): 1.6857
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1131.8644
Zero-point vibrational energy (Hartree): 0.125452
Internal energy at 0 K (Hartree): -437.894352
Internal energy at 298.15 K (Hartree): -437.886796
Enthalpy at 298.15 K (Hartree): -437.885852
Free energy at 298.15 K (Hartree): -437.926806
Heat capacity at 298.15 K (cal/mol K): 28.744
Atomization energy at 0 K (kcal/mol): -1630.7641141101
Atomization energy at 298.15 K (kcal/mol): -1640.243265064
Atomization enthalpy at 298.15 K (kcal/mol): -1649.133185067
Atomization free energy at 298.15 K (kcal/mol): -1521.366705086