Molecule SMILES: CC1=CC2CCOC2C1
Rotational constants A, B, C (GHz): 3.15571, 1.32064, 1.15441
Dipole moment mu (Debye): 1.4108
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1167.502
Zero-point vibrational energy (Hartree): 0.184784
Internal energy at 0 K (Hartree): -387.122657
Internal energy at 298.15 K (Hartree): -387.114596
Enthalpy at 298.15 K (Hartree): -387.113652
Free energy at 298.15 K (Hartree): -387.155433
Heat capacity at 298.15 K (cal/mol K): 31.539
Atomization energy at 0 K (kcal/mol): -2058.6223406341
Atomization energy at 298.15 K (kcal/mol): -2072.2286182811
Atomization enthalpy at 298.15 K (kcal/mol): -2084.083518309
Atomization free energy at 298.15 K (kcal/mol): -1916.5637156691