Molecule SMILES: COC1CC=C(CO)C1
Rotational constants A, B, C (GHz): 5.24744, 0.76859, 0.6919
Dipole moment mu (Debye): 1.0951
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1644.6271
Zero-point vibrational energy (Hartree): 0.181427
Internal energy at 0 K (Hartree): -424.222795
Internal energy at 298.15 K (Hartree): -424.212948
Enthalpy at 298.15 K (Hartree): -424.212004
Free energy at 298.15 K (Hartree): -424.258206
Heat capacity at 298.15 K (cal/mol K): 35.417
Atomization energy at 0 K (kcal/mol): -1984.7839841131
Atomization energy at 298.15 K (kcal/mol): -1997.2689031771
Atomization enthalpy at 298.15 K (kcal/mol): -2009.123803205
Atomization free energy at 298.15 K (kcal/mol): -1844.1228216911