Molecule SMILES: O=CCC12OC3C1CC23
Rotational constants A, B, C (GHz): 3.67715, 1.15745, 1.04867
Dipole moment mu (Debye): 2.9019
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1160.1804
Zero-point vibrational energy (Hartree): 0.134199
Internal energy at 0 K (Hartree): -421.739909
Internal energy at 298.15 K (Hartree): -421.732137
Enthalpy at 298.15 K (Hartree): -421.731193
Free energy at 298.15 K (Hartree): -421.77334
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1682.4539129671
Atomization energy at 298.15 K (kcal/mol): -1692.6867022301
Atomization enthalpy at 298.15 K (kcal/mol): -1702.169618238
Atomization free energy at 298.15 K (kcal/mol): -1567.292206269