Molecule SMILES: CC1CC(O)C(CO)=C1
Rotational constants A, B, C (GHz): 2.10542, 1.25367, 0.85429
Dipole moment mu (Debye): 2.114
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1397.7093
Zero-point vibrational energy (Hartree): 0.181846
Internal energy at 0 K (Hartree): -424.236042
Internal energy at 298.15 K (Hartree): -424.226285
Enthalpy at 298.15 K (Hartree): -424.22534
Free energy at 298.15 K (Hartree): -424.270811
Heat capacity at 298.15 K (cal/mol K): 36.379
Atomization energy at 0 K (kcal/mol): -1993.0965958361
Atomization energy at 298.15 K (kcal/mol): -2005.6379907101
Atomization enthalpy at 298.15 K (kcal/mol): -2017.4922632291
Atomization free energy at 298.15 K (kcal/mol): -1852.032572636