Molecule SMILES: C1C2CCOCC12
Rotational constants A, B, C (GHz): 4.02485, 3.12783, 2.14501
Dipole moment mu (Debye): 1.3359
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 662.3742
Zero-point vibrational energy (Hartree): 0.15149
Internal energy at 0 K (Hartree): -309.710338
Internal energy at 298.15 K (Hartree): -309.704381
Enthalpy at 298.15 K (Hartree): -309.703437
Free energy at 298.15 K (Hartree): -309.739883
Heat capacity at 298.15 K (cal/mol K): 23.686
Atomization energy at 0 K (kcal/mol): -1607.927179073
Atomization energy at 298.15 K (kcal/mol): -1619.2982696621
Atomization enthalpy at 298.15 K (kcal/mol): -1628.782440688
Atomization free energy at 298.15 K (kcal/mol): -1495.4662711111