Molecule SMILES: CC1CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.59672, 2.07431, 1.32842
Dipole moment mu (Debye): 5.1476
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 919.1758
Zero-point vibrational energy (Hartree): 0.117742
Internal energy at 0 K (Hartree): -362.687475
Internal energy at 298.15 K (Hartree): -362.67964
Enthalpy at 298.15 K (Hartree): -362.678696
Free energy at 298.15 K (Hartree): -362.720081
Heat capacity at 298.15 K (cal/mol K): 28.189
Atomization energy at 0 K (kcal/mol): -1541.4708384281
Atomization energy at 298.15 K (kcal/mol): -1549.8863616271
Atomization enthalpy at 298.15 K (kcal/mol): -1558.183913134
Atomization free energy at 298.15 K (kcal/mol): -1441.551952849