Molecule SMILES: OC1CCC1(O)CC#N
Rotational constants A, B, C (GHz): 3.22296, 1.0858, 0.9858
Dipole moment mu (Debye): 2.0794
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1233.6494
Zero-point vibrational energy (Hartree): 0.146489
Internal energy at 0 K (Hartree): -439.089984
Internal energy at 298.15 K (Hartree): -439.080863
Enthalpy at 298.15 K (Hartree): -439.079918
Free energy at 298.15 K (Hartree): -439.123925
Heat capacity at 298.15 K (cal/mol K): 34.166
Atomization energy at 0 K (kcal/mol): -1753.1823348841
Atomization energy at 298.15 K (kcal/mol): -1763.456539741
Atomization enthalpy at 298.15 K (kcal/mol): -1773.531824245
Atomization free energy at 298.15 K (kcal/mol): -1631.3470699711