Molecule SMILES: C1OC2CC=CC(C2)O1
Rotational constants A, B, C (GHz): 2.35954, 2.06876, 1.64795
Dipole moment mu (Debye): 2.0472
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 914.2373
Zero-point vibrational energy (Hartree): 0.163361
Internal energy at 0 K (Hartree): -423.039758
Internal energy at 298.15 K (Hartree): -423.03302
Enthalpy at 298.15 K (Hartree): -423.032076
Free energy at 298.15 K (Hartree): -423.070476
Heat capacity at 298.15 K (cal/mol K): 28.244
Atomization energy at 0 K (kcal/mol): -1870.2692391941
Atomization energy at 298.15 K (kcal/mol): -1882.9279782511
Atomization enthalpy at 298.15 K (kcal/mol): -1893.596886269
Atomization free energy at 298.15 K (kcal/mol): -1740.0341388071