Molecule SMILES: COC1CC(O)C(C)=C1
Rotational constants A, B, C (GHz): 2.47417, 1.25139, 1.07863
Dipole moment mu (Debye): 2.2701
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1259.0661
Zero-point vibrational energy (Hartree): 0.181805
Internal energy at 0 K (Hartree): -424.232403
Internal energy at 298.15 K (Hartree): -424.222815
Enthalpy at 298.15 K (Hartree): -424.221871
Free energy at 298.15 K (Hartree): -424.26689
Heat capacity at 298.15 K (cal/mol K): 35.636
Atomization energy at 0 K (kcal/mol): -1990.813090585
Atomization energy at 298.15 K (kcal/mol): -2003.46053448
Atomization enthalpy at 298.15 K (kcal/mol): -2015.315434508
Atomization free energy at 298.15 K (kcal/mol): -1849.5721098471