Molecule SMILES: C1OC1C1COCCO1
Rotational constants A, B, C (GHz): 3.63041, 1.15905, 0.99138
Dipole moment mu (Debye): 1.6612
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1217.3882
Zero-point vibrational energy (Hartree): 0.160302
Internal energy at 0 K (Hartree): -460.1285
Internal energy at 298.15 K (Hartree): -460.120524
Enthalpy at 298.15 K (Hartree): -460.11958
Free energy at 298.15 K (Hartree): -460.161449
Heat capacity at 298.15 K (cal/mol K): 30.238
Atomization energy at 0 K (kcal/mol): -1789.2797901091
Atomization energy at 298.15 K (kcal/mol): -1801.161045515
Atomization enthalpy at 298.15 K (kcal/mol): -1811.829953533
Atomization free energy at 298.15 K (kcal/mol): -1660.188638629