Molecule SMILES: CC1C(C)C(C#N)C1O
Rotational constants A, B, C (GHz): 2.67143, 1.31751, 1.12511
Dipole moment mu (Debye): 3.5594
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1170.9212
Zero-point vibrational energy (Hartree): 0.170064
Internal energy at 0 K (Hartree): -403.160012
Internal energy at 298.15 K (Hartree): -403.150418
Enthalpy at 298.15 K (Hartree): -403.149474
Free energy at 298.15 K (Hartree): -403.194008
Heat capacity at 298.15 K (cal/mol K): 35.777
Atomization energy at 0 K (kcal/mol): -1933.4587679851
Atomization energy at 298.15 K (kcal/mol): -1945.2138940821
Atomization enthalpy at 298.15 K (kcal/mol): -1956.475798105
Atomization free energy at 298.15 K (kcal/mol): -1798.5430779671