Molecule SMILES: OC1CC11C2OC1C=C2
Rotational constants A, B, C (GHz): 3.52685, 1.40557, 1.29679
Dipole moment mu (Debye): 2.9351
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1013.7707
Zero-point vibrational energy (Hartree): 0.13555
Internal energy at 0 K (Hartree): -421.739427
Internal energy at 298.15 K (Hartree): -421.732071
Enthalpy at 298.15 K (Hartree): -421.731127
Free energy at 298.15 K (Hartree): -421.770972
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1682.151453629
Atomization energy at 298.15 K (kcal/mol): -1692.645286636
Atomization enthalpy at 298.15 K (kcal/mol): -1702.128202644
Atomization free energy at 298.15 K (kcal/mol): -1565.806264957