Molecule SMILES: COC1OC2CC2C1O
Rotational constants A, B, C (GHz): 2.34626, 1.6683, 1.249
Dipole moment mu (Debye): 1.3742
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1070.5646
Zero-point vibrational energy (Hartree): 0.159439
Internal energy at 0 K (Hartree): -460.140845
Internal energy at 298.15 K (Hartree): -460.132383
Enthalpy at 298.15 K (Hartree): -460.131439
Free energy at 298.15 K (Hartree): -460.173873
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1797.0263887141
Atomization energy at 298.15 K (kcal/mol): -1808.602674746
Atomization enthalpy at 298.15 K (kcal/mol): -1819.271582764
Atomization free energy at 298.15 K (kcal/mol): -1667.984810445