Molecule SMILES: OC12COC1CC=CC2
Rotational constants A, B, C (GHz): 2.46922, 1.76436, 1.31997
Dipole moment mu (Debye): 2.2027
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1017.2853
Zero-point vibrational energy (Hartree): 0.160187
Internal energy at 0 K (Hartree): -423.016888
Internal energy at 298.15 K (Hartree): -423.008958
Enthalpy at 298.15 K (Hartree): -423.008013
Free energy at 298.15 K (Hartree): -423.049423
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1855.9181083641
Atomization energy at 298.15 K (kcal/mol): -1867.828856693
Atomization enthalpy at 298.15 K (kcal/mol): -1878.497137202
Atomization free energy at 298.15 K (kcal/mol): -1726.82319183