Molecule SMILES: O=C1OC23CC(C2)CC13
Rotational constants A, B, C (GHz): 3.61226, 1.51415, 1.32101
Dipole moment mu (Debye): 4.4133
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 975.603
Zero-point vibrational energy (Hartree): 0.13845
Internal energy at 0 K (Hartree): -421.802256
Internal energy at 298.15 K (Hartree): -421.795839
Enthalpy at 298.15 K (Hartree): -421.794895
Free energy at 298.15 K (Hartree): -421.832916
Heat capacity at 298.15 K (cal/mol K): 26.759
Atomization energy at 0 K (kcal/mol): -1721.5772165901
Atomization energy at 298.15 K (kcal/mol): -1732.660280548
Atomization enthalpy at 298.15 K (kcal/mol): -1742.143196556
Atomization free energy at 298.15 K (kcal/mol): -1604.676682453