Molecule SMILES: CC1C(O)C1(CO)C=O
Rotational constants A, B, C (GHz): 1.73218, 1.56879, 1.14833
Dipole moment mu (Debye): 3.5455
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1180.4737
Zero-point vibrational energy (Hartree): 0.156416
Internal energy at 0 K (Hartree): -460.15234
Internal energy at 298.15 K (Hartree): -460.142197
Enthalpy at 298.15 K (Hartree): -460.141252
Free energy at 298.15 K (Hartree): -460.18732
Heat capacity at 298.15 K (cal/mol K): 36.375
Atomization energy at 0 K (kcal/mol): -1804.2396046691
Atomization energy at 298.15 K (kcal/mol): -1814.7610480721
Atomization enthalpy at 298.15 K (kcal/mol): -1825.4293285811
Atomization free energy at 298.15 K (kcal/mol): -1676.4229239681