Molecule SMILES: C1C(CO1)CCC#N
Rotational constants A, B, C (GHz): 7.13533, 0.83705, 0.80391
Dipole moment mu (Debye): 3.1554
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1370.1827
Zero-point vibrational energy (Hartree): 0.142363
Internal energy at 0 K (Hartree): -363.855538
Internal energy at 298.15 K (Hartree): -363.847265
Enthalpy at 298.15 K (Hartree): -363.846321
Free energy at 298.15 K (Hartree): -363.88984
Heat capacity at 298.15 K (cal/mol K): 28.386
Atomization energy at 0 K (kcal/mol): -1646.589263581
Atomization energy at 298.15 K (kcal/mol): -1656.507043326
Atomization enthalpy at 298.15 K (kcal/mol): -1665.990586843
Atomization free energy at 298.15 K (kcal/mol): -1534.363671494