Molecule SMILES: CC12OCC11CC2CO1
Rotational constants A, B, C (GHz): 2.63087, 2.04408, 1.61093
Dipole moment mu (Debye): 2.4482
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 913.9481
Zero-point vibrational energy (Hartree): 0.159262
Internal energy at 0 K (Hartree): -422.908847
Internal energy at 298.15 K (Hartree): -422.901611
Enthalpy at 298.15 K (Hartree): -422.900667
Free energy at 298.15 K (Hartree): -422.939824
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1788.1214084951
Atomization energy at 298.15 K (kcal/mol): -1800.46764807
Atomization enthalpy at 298.15 K (kcal/mol): -1811.136556088
Atomization free energy at 298.15 K (kcal/mol): -1658.048832939