Molecule SMILES: CC1(CC1(O)C=O)C#N
Rotational constants A, B, C (GHz): 2.2878, 1.46054, 1.07729
Dipole moment mu (Debye): 3.1156
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1128.1311
Zero-point vibrational energy (Hartree): 0.121556
Internal energy at 0 K (Hartree): -437.899571
Internal energy at 298.15 K (Hartree): -437.890416
Enthalpy at 298.15 K (Hartree): -437.889472
Free energy at 298.15 K (Hartree): -437.933309
Heat capacity at 298.15 K (cal/mol K): 33.348
Atomization energy at 0 K (kcal/mol): -1634.0390835811
Atomization energy at 298.15 K (kcal/mol): -1642.514847644
Atomization enthalpy at 298.15 K (kcal/mol): -1651.4047676471
Atomization free energy at 298.15 K (kcal/mol): -1525.447396113