Molecule SMILES: CC1OCOC1C
Rotational constants A, B, C (GHz): 3.53708, 2.95039, 1.88725
Dipole moment mu (Debye): 1.314
Isotropic polarizability alpha (Bohr^3): 59.91
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 724.3483
Zero-point vibrational energy (Hartree): 0.148462
Internal energy at 0 K (Hartree): -346.862839
Internal energy at 298.15 K (Hartree): -346.855561
Enthalpy at 298.15 K (Hartree): -346.854617
Free energy at 298.15 K (Hartree): -346.894191
Heat capacity at 298.15 K (cal/mol K): 26.546
Atomization energy at 0 K (kcal/mol): -1566.9470763191
Atomization energy at 298.15 K (kcal/mol): -1577.48860001
Atomization enthalpy at 298.15 K (kcal/mol): -1586.972771036
Atomization free energy at 298.15 K (kcal/mol): -1455.364053448