Molecule SMILES: OCCC1CN1C1CC1
Rotational constants A, B, C (GHz): 3.37022, 0.80826, 0.71873
Dipole moment mu (Debye): 1.647
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1636.2269
Zero-point vibrational energy (Hartree): 0.193299
Internal energy at 0 K (Hartree): -404.287388
Internal energy at 298.15 K (Hartree): -404.277558
Enthalpy at 298.15 K (Hartree): -404.276614
Free energy at 298.15 K (Hartree): -404.323098
Heat capacity at 298.15 K (cal/mol K): 36.169
Atomization energy at 0 K (kcal/mol): -2013.0457344551
Atomization energy at 298.15 K (kcal/mol): -2026.429873916
Atomization enthalpy at 298.15 K (kcal/mol): -2038.877769949
Atomization free energy at 298.15 K (kcal/mol): -1865.834633091