Molecule SMILES: CC1CC1CC(=O)C#N
Rotational constants A, B, C (GHz): 2.84956, 0.98635, 0.83498
Dipole moment mu (Debye): 3.9254
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1405.1973
Zero-point vibrational energy (Hartree): 0.145823
Internal energy at 0 K (Hartree): -401.958447
Internal energy at 298.15 K (Hartree): -401.948858
Enthalpy at 298.15 K (Hartree): -401.947914
Free energy at 298.15 K (Hartree): -401.994375
Heat capacity at 298.15 K (cal/mol K): 33.72
Atomization energy at 0 K (kcal/mol): -1807.317536314
Atomization energy at 298.15 K (kcal/mol): -1817.2986944681
Atomization enthalpy at 298.15 K (kcal/mol): -1827.374606481
Atomization free energy at 298.15 K (kcal/mol): -1686.9851554561