Molecule SMILES: CC(=O)C1CC(C1)C#N
Rotational constants A, B, C (GHz): 4.78417, 0.84671, 0.80776
Dipole moment mu (Debye): 4.8439
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1430.1269
Zero-point vibrational energy (Hartree): 0.146713
Internal energy at 0 K (Hartree): -401.977774
Internal energy at 298.15 K (Hartree): -401.968593
Enthalpy at 298.15 K (Hartree): -401.967649
Free energy at 298.15 K (Hartree): -402.012818
Heat capacity at 298.15 K (cal/mol K): 32.655
Atomization energy at 0 K (kcal/mol): -1819.4454027571
Atomization energy at 298.15 K (kcal/mol): -1829.682584583
Atomization enthalpy at 298.15 K (kcal/mol): -1839.758496596
Atomization free energy at 298.15 K (kcal/mol): -1698.558303943