Molecule SMILES: CC1CC(O)(CO)C=C1
Rotational constants A, B, C (GHz): 3.38126, 1.00163, 0.9839
Dipole moment mu (Debye): 2.6688
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1333.9263
Zero-point vibrational energy (Hartree): 0.181898
Internal energy at 0 K (Hartree): -424.239216
Internal energy at 298.15 K (Hartree): -424.229797
Enthalpy at 298.15 K (Hartree): -424.228852
Free energy at 298.15 K (Hartree): -424.273236
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -1995.0883094021
Atomization energy at 298.15 K (kcal/mol): -2007.8418023181
Atomization enthalpy at 298.15 K (kcal/mol): -2019.6960748371
Atomization free energy at 298.15 K (kcal/mol): -1853.554281961