Molecule SMILES: OC1C2CC1(O)C2C#N
Rotational constants A, B, C (GHz): 2.54068, 1.36191, 1.25783
Dipole moment mu (Debye): 4.1019
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1060.9839
Zero-point vibrational energy (Hartree): 0.12392
Internal energy at 0 K (Hartree): -437.844743
Internal energy at 298.15 K (Hartree): -437.836585
Enthalpy at 298.15 K (Hartree): -437.83564
Free energy at 298.15 K (Hartree): -437.877189
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1599.6340201291
Atomization energy at 298.15 K (kcal/mol): -1608.735410665
Atomization enthalpy at 298.15 K (kcal/mol): -1617.624703159
Atomization free energy at 298.15 K (kcal/mol): -1490.231591033