Molecule SMILES: CC(=O)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.71993, 2.12107, 1.32313
Dipole moment mu (Debye): 1.5905
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 911.6733
Zero-point vibrational energy (Hartree): 0.117278
Internal energy at 0 K (Hartree): -362.691388
Internal energy at 298.15 K (Hartree): -362.683245
Enthalpy at 298.15 K (Hartree): -362.682301
Free energy at 298.15 K (Hartree): -362.724207
Heat capacity at 298.15 K (cal/mol K): 29.133
Atomization energy at 0 K (kcal/mol): -1543.9262811451
Atomization energy at 298.15 K (kcal/mol): -1552.148531572
Atomization enthalpy at 298.15 K (kcal/mol): -1560.446083079
Atomization free energy at 298.15 K (kcal/mol): -1444.141054983