Molecule SMILES: C1C2OC1C1CC2CO1
Rotational constants A, B, C (GHz): 2.86954, 1.92519, 1.90594
Dipole moment mu (Debye): 0.9833
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 853.5156
Zero-point vibrational energy (Hartree): 0.164141
Internal energy at 0 K (Hartree): -422.99599
Internal energy at 298.15 K (Hartree): -422.990091
Enthalpy at 298.15 K (Hartree): -422.989146
Free energy at 298.15 K (Hartree): -423.025829
Heat capacity at 298.15 K (cal/mol K): 26.365
Atomization energy at 0 K (kcal/mol): -1842.8044252821
Atomization energy at 298.15 K (kcal/mol): -1855.98964439
Atomization enthalpy at 298.15 K (kcal/mol): -1866.657924899
Atomization free energy at 298.15 K (kcal/mol): -1712.017744484