Molecule SMILES: C1OC11C=CC2CC1O2
Rotational constants A, B, C (GHz): 3.30087, 1.6231, 1.41439
Dipole moment mu (Debye): 0.8315
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 949.8209
Zero-point vibrational energy (Hartree): 0.137448
Internal energy at 0 K (Hartree): -421.783397
Internal energy at 298.15 K (Hartree): -421.776669
Enthalpy at 298.15 K (Hartree): -421.775724
Free energy at 298.15 K (Hartree): -421.814322
Heat capacity at 298.15 K (cal/mol K): 27.605
Atomization energy at 0 K (kcal/mol): -1709.7430243591
Atomization energy at 298.15 K (kcal/mol): -1720.6309330181
Atomization enthalpy at 298.15 K (kcal/mol): -1730.113221517
Atomization free energy at 298.15 K (kcal/mol): -1593.008780107