Molecule SMILES: OC(CC#N)CN1CC1
Rotational constants A, B, C (GHz): 2.68742, 0.92857, 0.75367
Dipole moment mu (Debye): 3.2812
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1505.6204
Zero-point vibrational energy (Hartree): 0.158805
Internal energy at 0 K (Hartree): -419.188875
Internal energy at 298.15 K (Hartree): -419.179527
Enthalpy at 298.15 K (Hartree): -419.178582
Free energy at 298.15 K (Hartree): -419.223962
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1802.966388908
Atomization energy at 298.15 K (kcal/mol): -1813.986701966
Atomization enthalpy at 298.15 K (kcal/mol): -1824.654982475
Atomization free energy at 298.15 K (kcal/mol): -1675.112685176