Molecule SMILES: OCCC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 3.11035, 0.94696, 0.79942
Dipole moment mu (Debye): 2.8312
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1452.7214
Zero-point vibrational energy (Hartree): 0.170097
Internal energy at 0 K (Hartree): -440.219694
Internal energy at 298.15 K (Hartree): -440.210217
Enthalpy at 298.15 K (Hartree): -440.209273
Free energy at 298.15 K (Hartree): -440.254725
Heat capacity at 298.15 K (cal/mol K): 34.565
Atomization energy at 0 K (kcal/mol): -1834.23390736
Atomization energy at 298.15 K (kcal/mol): -1846.0618245011
Atomization enthalpy at 298.15 K (kcal/mol): -1857.323728524
Atomization free energy at 298.15 K (kcal/mol): -1699.7116654851