Molecule SMILES: COC1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.15109, 1.6396, 1.10306
Dipole moment mu (Debye): 3.8011
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1105.9122
Zero-point vibrational energy (Hartree): 0.123034
Internal energy at 0 K (Hartree): -437.810416
Internal energy at 298.15 K (Hartree): -437.802181
Enthalpy at 298.15 K (Hartree): -437.801236
Free energy at 298.15 K (Hartree): -437.843682
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1578.093518686
Atomization energy at 298.15 K (kcal/mol): -1587.1465910291
Atomization enthalpy at 298.15 K (kcal/mol): -1596.035883523
Atomization free energy at 298.15 K (kcal/mol): -1469.20564697