Molecule SMILES: O=C1C2CC3OC1CC23
Rotational constants A, B, C (GHz): 2.65463, 2.0475, 1.72788
Dipole moment mu (Debye): 3.2216
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 857.7241
Zero-point vibrational energy (Hartree): 0.139067
Internal energy at 0 K (Hartree): -421.839407
Internal energy at 298.15 K (Hartree): -421.83321
Enthalpy at 298.15 K (Hartree): -421.832266
Free energy at 298.15 K (Hartree): -421.869791
Heat capacity at 298.15 K (cal/mol K): 25.99
Atomization energy at 0 K (kcal/mol): -1744.8898034491
Atomization energy at 298.15 K (kcal/mol): -1756.110919387
Atomization enthalpy at 298.15 K (kcal/mol): -1765.593835395
Atomization free energy at 298.15 K (kcal/mol): -1627.816076828