Molecule SMILES: CC1CC2OC3COC123
Rotational constants A, B, C (GHz): 2.6109, 1.72523, 1.32386
Dipole moment mu (Debye): 1.1527
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1026.7904
Zero-point vibrational energy (Hartree): 0.159406
Internal energy at 0 K (Hartree): -422.966816
Internal energy at 298.15 K (Hartree): -422.959143
Enthalpy at 298.15 K (Hartree): -422.958199
Free energy at 298.15 K (Hartree): -422.998818
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1824.4974777161
Atomization energy at 298.15 K (kcal/mol): -1836.569495858
Atomization enthalpy at 298.15 K (kcal/mol): -1847.238403876
Atomization free energy at 298.15 K (kcal/mol): -1695.0680988851