Molecule SMILES: COC1OC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.92065, 1.416, 1.06592
Dipole moment mu (Debye): 3.7875
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1128.2483
Zero-point vibrational energy (Hartree): 0.136307
Internal energy at 0 K (Hartree): -458.990391
Internal energy at 298.15 K (Hartree): -458.982386
Enthalpy at 298.15 K (Hartree): -458.981442
Free energy at 298.15 K (Hartree): -459.023344
Heat capacity at 298.15 K (cal/mol K): 29.627
Atomization energy at 0 K (kcal/mol): -1702.9577695421
Atomization energy at 298.15 K (kcal/mol): -1713.0437216991
Atomization enthalpy at 298.15 K (kcal/mol): -1722.5266377071
Atomization free energy at 298.15 K (kcal/mol): -1587.24008987