Molecule SMILES: CC1(O)CC=C2COC12
Rotational constants A, B, C (GHz): 2.67334, 1.59418, 1.29508
Dipole moment mu (Debye): 2.2494
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1042.814
Zero-point vibrational energy (Hartree): 0.158504
Internal energy at 0 K (Hartree): -422.990757
Internal energy at 298.15 K (Hartree): -422.982441
Enthalpy at 298.15 K (Hartree): -422.981497
Free energy at 298.15 K (Hartree): -423.023072
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1839.520670685
Atomization energy at 298.15 K (kcal/mol): -1851.18920054
Atomization enthalpy at 298.15 K (kcal/mol): -1861.858108558
Atomization free energy at 298.15 K (kcal/mol): -1710.287702171