Molecule SMILES: CC1OCC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.30123, 1.36353, 1.18821
Dipole moment mu (Debye): 0.6776
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1119.0679
Zero-point vibrational energy (Hartree): 0.183321
Internal energy at 0 K (Hartree): -424.222086
Internal energy at 298.15 K (Hartree): -424.213835
Enthalpy at 298.15 K (Hartree): -424.212891
Free energy at 298.15 K (Hartree): -424.254217
Heat capacity at 298.15 K (cal/mol K): 33.476
Atomization energy at 0 K (kcal/mol): -1984.339080232
Atomization energy at 298.15 K (kcal/mol): -1997.82550366
Atomization enthalpy at 298.15 K (kcal/mol): -2009.680403688
Atomization free energy at 298.15 K (kcal/mol): -1841.61968829