Molecule SMILES: OCC1(CC1O)C#N
Rotational constants A, B, C (GHz): 3.08386, 1.67179, 1.31762
Dipole moment mu (Debye): 4.1159
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 932.4536
Zero-point vibrational energy (Hartree): 0.118384
Internal energy at 0 K (Hartree): -399.786804
Internal energy at 298.15 K (Hartree): -399.778789
Enthalpy at 298.15 K (Hartree): -399.777845
Free energy at 298.15 K (Hartree): -399.819037
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1467.1248271261
Atomization energy at 298.15 K (kcal/mol): -1475.4267711961
Atomization enthalpy at 298.15 K (kcal/mol): -1483.724322703
Atomization free energy at 298.15 K (kcal/mol): -1366.7158570181