Molecule SMILES: OC12CC1OCC=C2
Rotational constants A, B, C (GHz): 3.66049, 2.07597, 1.61859
Dipole moment mu (Debye): 2.2917
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 813.9911
Zero-point vibrational energy (Hartree): 0.13064
Internal energy at 0 K (Hartree): -383.715295
Internal energy at 298.15 K (Hartree): -383.708337
Enthalpy at 298.15 K (Hartree): -383.707393
Free energy at 298.15 K (Hartree): -383.745968
Heat capacity at 298.15 K (cal/mol K): 27.628
Atomization energy at 0 K (kcal/mol): -1570.8564573891
Atomization energy at 298.15 K (kcal/mol): -1580.710858725
Atomization enthalpy at 298.15 K (kcal/mol): -1589.601406237
Atomization free energy at 298.15 K (kcal/mol): -1463.091199274