Molecule SMILES: OC1CC=CC1(O)C#N
Rotational constants A, B, C (GHz): 2.3022, 1.53812, 1.30519
Dipole moment mu (Debye): 4.0081
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1033.7593
Zero-point vibrational energy (Hartree): 0.123931
Internal energy at 0 K (Hartree): -437.898803
Internal energy at 298.15 K (Hartree): -437.890273
Enthalpy at 298.15 K (Hartree): -437.889329
Free energy at 298.15 K (Hartree): -437.932301
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1633.5571566691
Atomization energy at 298.15 K (kcal/mol): -1642.425113857
Atomization enthalpy at 298.15 K (kcal/mol): -1651.31503386
Atomization free energy at 298.15 K (kcal/mol): -1524.814867041