Molecule SMILES: OC1COC11CC=CC1
Rotational constants A, B, C (GHz): 2.97269, 1.35476, 1.21193
Dipole moment mu (Debye): 2.3095
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1102.7973
Zero-point vibrational energy (Hartree): 0.159181
Internal energy at 0 K (Hartree): -423.014903
Internal energy at 298.15 K (Hartree): -423.006588
Enthalpy at 298.15 K (Hartree): -423.005644
Free energy at 298.15 K (Hartree): -423.048153
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1854.6725029991
Atomization energy at 298.15 K (kcal/mol): -1866.3416603631
Atomization enthalpy at 298.15 K (kcal/mol): -1877.010568381
Atomization free energy at 298.15 K (kcal/mol): -1726.0262554