Molecule SMILES: CC1(C#N)C2CC1C2=O
Rotational constants A, B, C (GHz): 2.36357, 1.84961, 1.20011
Dipole moment mu (Debye): 5.6314
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1019.829
Zero-point vibrational energy (Hartree): 0.123654
Internal energy at 0 K (Hartree): -400.72409
Internal energy at 298.15 K (Hartree): -400.716101
Enthalpy at 298.15 K (Hartree): -400.715157
Free energy at 298.15 K (Hartree): -400.756481
Heat capacity at 298.15 K (cal/mol K): 30.266
Atomization energy at 0 K (kcal/mol): -1660.599029515
Atomization energy at 298.15 K (kcal/mol): -1669.807096581
Atomization enthalpy at 298.15 K (kcal/mol): -1678.697016584
Atomization free energy at 298.15 K (kcal/mol): -1551.418111096