Molecule SMILES: CC1C2C(O)C1C2C#N
Rotational constants A, B, C (GHz): 3.33484, 1.20321, 0.99506
Dipole moment mu (Debye): 3.186
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1191.1182
Zero-point vibrational energy (Hartree): 0.147626
Internal energy at 0 K (Hartree): -401.903735
Internal energy at 298.15 K (Hartree): -401.89516
Enthalpy at 298.15 K (Hartree): -401.894216
Free energy at 298.15 K (Hartree): -401.936935
Heat capacity at 298.15 K (cal/mol K): 32.269
Atomization energy at 0 K (kcal/mol): -1772.985263906
Atomization energy at 298.15 K (kcal/mol): -1783.602716186
Atomization enthalpy at 298.15 K (kcal/mol): -1793.678628199
Atomization free energy at 298.15 K (kcal/mol): -1650.941038496