Molecule SMILES: COC1CC1C(O)C#N
Rotational constants A, B, C (GHz): 2.90165, 1.08104, 0.86905
Dipole moment mu (Debye): 3.9948
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1328.5611
Zero-point vibrational energy (Hartree): 0.145793
Internal energy at 0 K (Hartree): -439.061135
Internal energy at 298.15 K (Hartree): -439.051509
Enthalpy at 298.15 K (Hartree): -439.050565
Free energy at 298.15 K (Hartree): -439.095915
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1735.0793277431
Atomization energy at 298.15 K (kcal/mol): -1745.0366405551
Atomization enthalpy at 298.15 K (kcal/mol): -1755.112552568
Atomization free energy at 298.15 K (kcal/mol): -1613.7705428811