Molecule SMILES: COC1C(C)C1(O)C#N
Rotational constants A, B, C (GHz): 2.08381, 1.35481, 1.04292
Dipole moment mu (Debye): 4.832
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1228.2782
Zero-point vibrational energy (Hartree): 0.144879
Internal energy at 0 K (Hartree): -439.06577
Internal energy at 298.15 K (Hartree): -439.055785
Enthalpy at 298.15 K (Hartree): -439.054841
Free energy at 298.15 K (Hartree): -439.100758
Heat capacity at 298.15 K (cal/mol K): 35.419
Atomization energy at 0 K (kcal/mol): -1737.9878319581
Atomization energy at 298.15 K (kcal/mol): -1747.7198690391
Atomization enthalpy at 298.15 K (kcal/mol): -1757.795781052
Atomization free energy at 298.15 K (kcal/mol): -1616.809568968