Molecule SMILES: CC12OCC1(O)CC=C2
Rotational constants A, B, C (GHz): 2.07757, 1.93539, 1.59913
Dipole moment mu (Debye): 2.4261
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 975.313
Zero-point vibrational energy (Hartree): 0.158315
Internal energy at 0 K (Hartree): -423.022204
Internal energy at 298.15 K (Hartree): -423.013735
Enthalpy at 298.15 K (Hartree): -423.012791
Free energy at 298.15 K (Hartree): -423.054782
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1859.253946208
Atomization energy at 298.15 K (kcal/mol): -1870.826467186
Atomization enthalpy at 298.15 K (kcal/mol): -1881.495375204
Atomization free energy at 298.15 K (kcal/mol): -1730.186012561