Molecule SMILES: CC1(CCC1=O)C#N
Rotational constants A, B, C (GHz): 2.70648, 1.77005, 1.72476
Dipole moment mu (Debye): 4.4071
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 872.1758
Zero-point vibrational energy (Hartree): 0.117447
Internal energy at 0 K (Hartree): -362.688278
Internal energy at 298.15 K (Hartree): -362.680217
Enthalpy at 298.15 K (Hartree): -362.679273
Free energy at 298.15 K (Hartree): -362.721135
Heat capacity at 298.15 K (cal/mol K): 28.682
Atomization energy at 0 K (kcal/mol): -1541.9747281551
Atomization energy at 298.15 K (kcal/mol): -1550.2484343201
Atomization enthalpy at 298.15 K (kcal/mol): -1558.545985827
Atomization free energy at 298.15 K (kcal/mol): -1442.2133473351