Molecule SMILES: O=C1OC23CC(C2)C13
Rotational constants A, B, C (GHz): 5.20145, 1.83242, 1.74881
Dipole moment mu (Debye): 4.19
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 761.2922
Zero-point vibrational energy (Hartree): 0.107651
Internal energy at 0 K (Hartree): -382.434401
Internal energy at 298.15 K (Hartree): -382.428634
Enthalpy at 298.15 K (Hartree): -382.42769
Free energy at 298.15 K (Hartree): -382.464109
Heat capacity at 298.15 K (cal/mol K): 23.306
Atomization energy at 0 K (kcal/mol): -1394.935564257
Atomization energy at 298.15 K (kcal/mol): -1403.760223324
Atomization enthalpy at 298.15 K (kcal/mol): -1411.464778826
Atomization free energy at 298.15 K (kcal/mol): -1299.935721729