Molecule SMILES: COCC1=CC(O)CC1
Rotational constants A, B, C (GHz): 3.65099, 0.82717, 0.71878
Dipole moment mu (Debye): 2.9521
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1625.7195
Zero-point vibrational energy (Hartree): 0.181751
Internal energy at 0 K (Hartree): -424.225567
Internal energy at 298.15 K (Hartree): -424.215785
Enthalpy at 298.15 K (Hartree): -424.214841
Free energy at 298.15 K (Hartree): -424.261028
Heat capacity at 298.15 K (cal/mol K): 35.229
Atomization energy at 0 K (kcal/mol): -1986.5234390611
Atomization energy at 298.15 K (kcal/mol): -1999.0491462101
Atomization enthalpy at 298.15 K (kcal/mol): -2010.904046238
Atomization free energy at 298.15 K (kcal/mol): -1845.8936520891