Molecule SMILES: OCCC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.06349, 1.40762, 1.07996
Dipole moment mu (Debye): 2.6959
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1072.9696
Zero-point vibrational energy (Hartree): 0.117167
Internal energy at 0 K (Hartree): -399.777901
Internal energy at 298.15 K (Hartree): -399.769441
Enthalpy at 298.15 K (Hartree): -399.768497
Free energy at 298.15 K (Hartree): -399.811468
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1461.538114499
Atomization energy at 298.15 K (kcal/mol): -1469.560817064
Atomization enthalpy at 298.15 K (kcal/mol): -1477.858368571
Atomization free energy at 298.15 K (kcal/mol): -1361.9662413971