Molecule SMILES: CC1CCC2COC12
Rotational constants A, B, C (GHz): 3.10652, 2.17599, 1.56528
Dipole moment mu (Debye): 1.6907
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 892.0195
Zero-point vibrational energy (Hartree): 0.179238
Internal energy at 0 K (Hartree): -349.009923
Internal energy at 298.15 K (Hartree): -349.002604
Enthalpy at 298.15 K (Hartree): -349.00166
Free energy at 298.15 K (Hartree): -349.041258
Heat capacity at 298.15 K (cal/mol K): 28.713
Atomization energy at 0 K (kcal/mol): -1891.7287919761
Atomization energy at 298.15 K (kcal/mol): -1904.9115010481
Atomization enthalpy at 298.15 K (kcal/mol): -1916.17403258
Atomization free energy at 298.15 K (kcal/mol): -1757.8930449471