Molecule SMILES: CC1(O)CCC1C#N
Rotational constants A, B, C (GHz): 2.9623, 1.74145, 1.44663
Dipole moment mu (Debye): 4.4082
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 928.393
Zero-point vibrational energy (Hartree): 0.141108
Internal energy at 0 K (Hartree): -363.874681
Internal energy at 298.15 K (Hartree): -363.866298
Enthalpy at 298.15 K (Hartree): -363.865354
Free energy at 298.15 K (Hartree): -363.907211
Heat capacity at 298.15 K (cal/mol K): 31.018
Atomization energy at 0 K (kcal/mol): -1658.6016683681
Atomization energy at 298.15 K (kcal/mol): -1668.450422123
Atomization enthalpy at 298.15 K (kcal/mol): -1677.93396564
Atomization free energy at 298.15 K (kcal/mol): -1545.264130333