Molecule SMILES: CC1=C(C=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.40568, 1.58043, 1.11228
Dipole moment mu (Debye): 4.1307
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1107.7459
Zero-point vibrational energy (Hartree): 0.135478
Internal energy at 0 K (Hartree): -421.798962
Internal energy at 298.15 K (Hartree): -421.79104
Enthalpy at 298.15 K (Hartree): -421.790096
Free energy at 298.15 K (Hartree): -421.831597
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1719.5102019441
Atomization energy at 298.15 K (kcal/mol): -1729.648864857
Atomization enthalpy at 298.15 K (kcal/mol): -1739.131780865
Atomization free energy at 298.15 K (kcal/mol): -1603.848998082