Molecule SMILES: C1CC1OC1C2COC12
Rotational constants A, B, C (GHz): 3.61011, 1.19969, 1.10803
Dipole moment mu (Debye): 1.5494
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1166.6538
Zero-point vibrational energy (Hartree): 0.15894
Internal energy at 0 K (Hartree): -422.943677
Internal energy at 298.15 K (Hartree): -422.935724
Enthalpy at 298.15 K (Hartree): -422.93478
Free energy at 298.15 K (Hartree): -422.976627
Heat capacity at 298.15 K (cal/mol K): 30.604
Atomization energy at 0 K (kcal/mol): -1809.9775469651
Atomization energy at 298.15 K (kcal/mol): -1821.873862587
Atomization enthalpy at 298.15 K (kcal/mol): -1832.542770605
Atomization free energy at 298.15 K (kcal/mol): -1681.143046666