Molecule SMILES: O=C1CC(CCO1)C#N
Rotational constants A, B, C (GHz): 2.54107, 1.38153, 1.16478
Dipole moment mu (Debye): 5.055
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1086.0646
Zero-point vibrational energy (Hartree): 0.125853
Internal energy at 0 K (Hartree): -437.942138
Internal energy at 298.15 K (Hartree): -437.934221
Enthalpy at 298.15 K (Hartree): -437.933276
Free energy at 298.15 K (Hartree): -437.975254
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1660.7502591841
Atomization energy at 298.15 K (kcal/mol): -1670.002879389
Atomization enthalpy at 298.15 K (kcal/mol): -1678.892171883
Atomization free energy at 298.15 K (kcal/mol): -1551.768261118