Molecule SMILES: O=C1C2CC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.70677, 1.62912, 1.30877
Dipole moment mu (Debye): 5.5339
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 966.0185
Zero-point vibrational energy (Hartree): 0.101241
Internal energy at 0 K (Hartree): -436.674581
Internal energy at 298.15 K (Hartree): -436.667414
Enthalpy at 298.15 K (Hartree): -436.66647
Free energy at 298.15 K (Hartree): -436.70629
Heat capacity at 298.15 K (cal/mol K): 27.103
Atomization energy at 0 K (kcal/mol): -1493.1984535851
Atomization energy at 298.15 K (kcal/mol): -1501.144600052
Atomization enthalpy at 298.15 K (kcal/mol): -1508.848528045
Atomization free energy at 298.15 K (kcal/mol): -1396.704512128