Molecule SMILES: CC1(C)OC(CO)C=C1
Rotational constants A, B, C (GHz): 2.80435, 1.26463, 1.14539
Dipole moment mu (Debye): 1.8512
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1199.6424
Zero-point vibrational energy (Hartree): 0.180827
Internal energy at 0 K (Hartree): -424.238115
Internal energy at 298.15 K (Hartree): -424.228586
Enthalpy at 298.15 K (Hartree): -424.227642
Free energy at 298.15 K (Hartree): -424.272351
Heat capacity at 298.15 K (cal/mol K): 36.208
Atomization energy at 0 K (kcal/mol): -1994.3974219931
Atomization energy at 298.15 K (kcal/mol): -2007.081888919
Atomization enthalpy at 298.15 K (kcal/mol): -2018.936788947
Atomization free energy at 298.15 K (kcal/mol): -1852.998936496