Molecule SMILES: CCC1(COC1)CC
Rotational constants A, B, C (GHz): 2.86655, 1.63139, 1.26429
Dipole moment mu (Debye): 1.9407
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1084.5999
Zero-point vibrational energy (Hartree): 0.199291
Internal energy at 0 K (Hartree): -350.188989
Internal energy at 298.15 K (Hartree): -350.179547
Enthalpy at 298.15 K (Hartree): -350.178603
Free energy at 298.15 K (Hartree): -350.223859
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -2003.751698656
Atomization energy at 298.15 K (kcal/mol): -2017.3793116091
Atomization enthalpy at 298.15 K (kcal/mol): -2029.827835151
Atomization free energy at 298.15 K (kcal/mol): -1858.7632341701