Molecule SMILES: CC1C(CC=O)OC1=O
Rotational constants A, B, C (GHz): 3.32694, 0.94106, 0.7881
Dipole moment mu (Debye): 3.0553
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1406.1037
Zero-point vibrational energy (Hartree): 0.133769
Internal energy at 0 K (Hartree): -459.001138
Internal energy at 298.15 K (Hartree): -458.991976
Enthalpy at 298.15 K (Hartree): -458.991031
Free energy at 298.15 K (Hartree): -459.036407
Heat capacity at 298.15 K (cal/mol K): 31.77
Atomization energy at 0 K (kcal/mol): -1709.7016087651
Atomization energy at 298.15 K (kcal/mol): -1719.0615330091
Atomization enthalpy at 298.15 K (kcal/mol): -1728.5438215081
Atomization free energy at 298.15 K (kcal/mol): -1595.4372399371