Molecule SMILES: CC1COC2CC2CO1
Rotational constants A, B, C (GHz): 2.77194, 1.47428, 1.1354
Dipole moment mu (Debye): 0.3238
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1147.8601
Zero-point vibrational energy (Hartree): 0.183625
Internal energy at 0 K (Hartree): -424.20594
Internal energy at 298.15 K (Hartree): -424.197663
Enthalpy at 298.15 K (Hartree): -424.196719
Free energy at 298.15 K (Hartree): -424.238523
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -1974.2073199181
Atomization energy at 298.15 K (kcal/mol): -1987.677428112
Atomization enthalpy at 298.15 K (kcal/mol): -1999.53232814
Atomization free energy at 298.15 K (kcal/mol): -1831.771562044