Molecule SMILES: CCOCC12CC1OC2
Rotational constants A, B, C (GHz): 3.85497, 0.82585, 0.75515
Dipole moment mu (Debye): 2.668
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1590.6585
Zero-point vibrational energy (Hartree): 0.180961
Internal energy at 0 K (Hartree): -424.171253
Internal energy at 298.15 K (Hartree): -424.161812
Enthalpy at 298.15 K (Hartree): -424.160868
Free energy at 298.15 K (Hartree): -424.206577
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1952.440915235
Atomization energy at 298.15 K (kcal/mol): -1965.1806029531
Atomization enthalpy at 298.15 K (kcal/mol): -1977.035502981
Atomization free energy at 298.15 K (kcal/mol): -1811.72515953