Molecule SMILES: CC1C2COC22COC12
Rotational constants A, B, C (GHz): 2.49478, 1.8736, 1.25818
Dipole moment mu (Debye): 1.6923
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1029.4888
Zero-point vibrational energy (Hartree): 0.159664
Internal energy at 0 K (Hartree): -422.962558
Internal energy at 298.15 K (Hartree): -422.954896
Enthalpy at 298.15 K (Hartree): -422.953952
Free energy at 298.15 K (Hartree): -422.994537
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1821.8255443941
Atomization energy at 298.15 K (kcal/mol): -1833.9044651351
Atomization enthalpy at 298.15 K (kcal/mol): -1844.5733731531
Atomization free energy at 298.15 K (kcal/mol): -1692.381732856