Molecule SMILES: CC1=C(CO)CC(O)C1
Rotational constants A, B, C (GHz): 2.00743, 1.35071, 0.95188
Dipole moment mu (Debye): 2.2992
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1316.201
Zero-point vibrational energy (Hartree): 0.181666
Internal energy at 0 K (Hartree): -424.240023
Internal energy at 298.15 K (Hartree): -424.230212
Enthalpy at 298.15 K (Hartree): -424.229268
Free energy at 298.15 K (Hartree): -424.274837
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -1995.5947091651
Atomization energy at 298.15 K (kcal/mol): -2008.102218553
Atomization enthalpy at 298.15 K (kcal/mol): -2019.957118581
Atomization free energy at 298.15 K (kcal/mol): -1854.55892387