Molecule SMILES: CC1CC11OCOC1=O
Rotational constants A, B, C (GHz): 2.63119, 1.545, 1.16858
Dipole moment mu (Debye): 3.0864
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1080.0628
Zero-point vibrational energy (Hartree): 0.135531
Internal energy at 0 K (Hartree): -458.990617
Internal energy at 298.15 K (Hartree): -458.982364
Enthalpy at 298.15 K (Hartree): -458.98142
Free energy at 298.15 K (Hartree): -459.023692
Heat capacity at 298.15 K (cal/mol K): 30.301
Atomization energy at 0 K (kcal/mol): -1703.0995865761
Atomization energy at 298.15 K (kcal/mol): -1713.029916501
Atomization enthalpy at 298.15 K (kcal/mol): -1722.5128325091
Atomization free energy at 298.15 K (kcal/mol): -1587.458463002