Molecule SMILES: OCCC1CN1CC#N
Rotational constants A, B, C (GHz): 4.81391, 0.63342, 0.5938
Dipole moment mu (Debye): 5.3813
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1823.1692
Zero-point vibrational energy (Hartree): 0.15804
Internal energy at 0 K (Hartree): -419.174034
Internal energy at 298.15 K (Hartree): -419.164127
Enthalpy at 298.15 K (Hartree): -419.163182
Free energy at 298.15 K (Hartree): -419.210221
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -1793.653527839
Atomization energy at 298.15 K (kcal/mol): -1804.323063366
Atomization enthalpy at 298.15 K (kcal/mol): -1814.991343875
Atomization free energy at 298.15 K (kcal/mol): -1666.490084007