Molecule SMILES: OCC1C2CC1(O)CC2
Rotational constants A, B, C (GHz): 2.48036, 1.40861, 1.11123
Dipole moment mu (Debye): 1.2634
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1174.0219
Zero-point vibrational energy (Hartree): 0.183486
Internal energy at 0 K (Hartree): -424.20882
Internal energy at 298.15 K (Hartree): -424.200125
Enthalpy at 298.15 K (Hartree): -424.19918
Free energy at 298.15 K (Hartree): -424.241998
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1976.0145458381
Atomization energy at 298.15 K (kcal/mol): -1989.2223552701
Atomization enthalpy at 298.15 K (kcal/mol): -2001.076627789
Atomization free energy at 298.15 K (kcal/mol): -1833.9521558191