Molecule SMILES: O=CCC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.20977, 0.97118, 0.90255
Dipole moment mu (Debye): 4.2211
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1285.7679
Zero-point vibrational energy (Hartree): 0.133903
Internal energy at 0 K (Hartree): -421.740397
Internal energy at 298.15 K (Hartree): -421.732419
Enthalpy at 298.15 K (Hartree): -421.731475
Free energy at 298.15 K (Hartree): -421.774533
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1682.760137359
Atomization energy at 298.15 K (kcal/mol): -1692.8636597681
Atomization enthalpy at 298.15 K (kcal/mol): -1702.346575776
Atomization free energy at 298.15 K (kcal/mol): -1568.0408245061