Molecule SMILES: C1C2COC11C=CCC21
Rotational constants A, B, C (GHz): 3.44711, 1.71715, 1.46897
Dipole moment mu (Debye): 1.6798
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 942.9014
Zero-point vibrational energy (Hartree): 0.162579
Internal energy at 0 K (Hartree): -385.859151
Internal energy at 298.15 K (Hartree): -385.852789
Enthalpy at 298.15 K (Hartree): -385.851845
Free energy at 298.15 K (Hartree): -385.889383
Heat capacity at 298.15 K (cal/mol K): 27.796
Atomization energy at 0 K (kcal/mol): -1893.612573994
Atomization energy at 298.15 K (kcal/mol): -1906.507883944
Atomization enthalpy at 298.15 K (kcal/mol): -1917.176791962
Atomization free energy at 298.15 K (kcal/mol): -1763.328527905