Molecule SMILES: CCOC12CC1C1OC21
Rotational constants A, B, C (GHz): 4.18837, 1.00287, 0.93853
Dipole moment mu (Debye): 1.2515
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1320.859
Zero-point vibrational energy (Hartree): 0.157103
Internal energy at 0 K (Hartree): -422.932941
Internal energy at 298.15 K (Hartree): -422.924439
Enthalpy at 298.15 K (Hartree): -422.923494
Free energy at 298.15 K (Hartree): -422.966605
Heat capacity at 298.15 K (cal/mol K): 32.371
Atomization energy at 0 K (kcal/mol): -1803.2406103411
Atomization energy at 298.15 K (kcal/mol): -1814.792423522
Atomization enthalpy at 298.15 K (kcal/mol): -1825.460704031
Atomization free energy at 298.15 K (kcal/mol): -1674.854151468