Molecule SMILES: CC1=C2COC2C(=O)C1
Rotational constants A, B, C (GHz): 2.13757, 1.86335, 1.09129
Dipole moment mu (Debye): 3.9311
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1100.6662
Zero-point vibrational energy (Hartree): 0.1351
Internal energy at 0 K (Hartree): -421.808102
Internal energy at 298.15 K (Hartree): -421.800037
Enthalpy at 298.15 K (Hartree): -421.799093
Free energy at 298.15 K (Hartree): -421.840919
Heat capacity at 298.15 K (cal/mol K): 30.083
Atomization energy at 0 K (kcal/mol): -1725.2456342041
Atomization energy at 298.15 K (kcal/mol): -1735.29456333
Atomization enthalpy at 298.15 K (kcal/mol): -1744.7774793381
Atomization free energy at 298.15 K (kcal/mol): -1609.69863698