Molecule SMILES: O=C1C2CC3OC2CC13
Rotational constants A, B, C (GHz): 3.12942, 1.92315, 1.65514
Dipole moment mu (Debye): 1.5272
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 852.1368
Zero-point vibrational energy (Hartree): 0.139684
Internal energy at 0 K (Hartree): -421.836153
Internal energy at 298.15 K (Hartree): -421.830231
Enthalpy at 298.15 K (Hartree): -421.829287
Free energy at 298.15 K (Hartree): -421.866211
Heat capacity at 298.15 K (cal/mol K): 25.493
Atomization energy at 0 K (kcal/mol): -1742.8478891631
Atomization energy at 298.15 K (kcal/mol): -1754.241570076
Atomization enthalpy at 298.15 K (kcal/mol): -1763.724486084
Atomization free energy at 298.15 K (kcal/mol): -1625.5695946081