Molecule SMILES: CC1C2OC1C2C(C)=O
Rotational constants A, B, C (GHz): 3.29686, 1.14844, 1.00435
Dipole moment mu (Debye): 1.7601
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1254.8148
Zero-point vibrational energy (Hartree): 0.15678
Internal energy at 0 K (Hartree): -422.974127
Internal energy at 298.15 K (Hartree): -422.965159
Enthalpy at 298.15 K (Hartree): -422.964215
Free energy at 298.15 K (Hartree): -423.008477
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -1829.0851960151
Atomization energy at 298.15 K (kcal/mol): -1840.3445900021
Atomization enthalpy at 298.15 K (kcal/mol): -1851.01349802
Atomization free energy at 298.15 K (kcal/mol): -1701.1292083161