Molecule SMILES: CC1=CC2(CO)OC2C1
Rotational constants A, B, C (GHz): 3.29331, 1.15207, 0.95413
Dipole moment mu (Debye): 2.2498
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1277.2841
Zero-point vibrational energy (Hartree): 0.158395
Internal energy at 0 K (Hartree): -423.020161
Internal energy at 298.15 K (Hartree): -423.011404
Enthalpy at 298.15 K (Hartree): -423.01046
Free energy at 298.15 K (Hartree): -423.053635
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -1857.971945321
Atomization energy at 298.15 K (kcal/mol): -1869.3637437071
Atomization enthalpy at 298.15 K (kcal/mol): -1880.0326517251
Atomization free energy at 298.15 K (kcal/mol): -1729.466259738