Molecule SMILES: CC1=C(CO)C2CC1O2
Rotational constants A, B, C (GHz): 2.76081, 1.36853, 1.07643
Dipole moment mu (Debye): 0.7897
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1167.2703
Zero-point vibrational energy (Hartree): 0.159108
Internal energy at 0 K (Hartree): -422.976946
Internal energy at 298.15 K (Hartree): -422.968454
Enthalpy at 298.15 K (Hartree): -422.96751
Free energy at 298.15 K (Hartree): -423.010203
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1830.8541438861
Atomization energy at 298.15 K (kcal/mol): -1842.412232157
Atomization enthalpy at 298.15 K (kcal/mol): -1853.081140175
Atomization free energy at 298.15 K (kcal/mol): -1702.21228885