Molecule SMILES: OC1CC1(O)CCC#N
Rotational constants A, B, C (GHz): 4.85074, 0.71247, 0.6905
Dipole moment mu (Debye): 5.8061
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1606.6939
Zero-point vibrational energy (Hartree): 0.145604
Internal energy at 0 K (Hartree): -439.07981
Internal energy at 298.15 K (Hartree): -439.070213
Enthalpy at 298.15 K (Hartree): -439.069269
Free energy at 298.15 K (Hartree): -439.114702
Heat capacity at 298.15 K (cal/mol K): 35.081
Atomization energy at 0 K (kcal/mol): -1746.7980583181
Atomization energy at 298.15 K (kcal/mol): -1756.7735688911
Atomization enthalpy at 298.15 K (kcal/mol): -1766.849480904
Atomization free energy at 298.15 K (kcal/mol): -1625.559554464