Molecule SMILES: COC1CC(CO)C=C1
Rotational constants A, B, C (GHz): 4.75341, 0.78943, 0.7285
Dipole moment mu (Debye): 0.3496
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1600.3721
Zero-point vibrational energy (Hartree): 0.181867
Internal energy at 0 K (Hartree): -424.219115
Internal energy at 298.15 K (Hartree): -424.209428
Enthalpy at 298.15 K (Hartree): -424.208484
Free energy at 298.15 K (Hartree): -424.25439
Heat capacity at 298.15 K (cal/mol K): 35.147
Atomization energy at 0 K (kcal/mol): -1982.4747509931
Atomization energy at 298.15 K (kcal/mol): -1995.0600714971
Atomization enthalpy at 298.15 K (kcal/mol): -2006.914971525
Atomization free energy at 298.15 K (kcal/mol): -1841.728247347