Molecule SMILES: O=CC12C3OC4C(C14)C23
Rotational constants A, B, C (GHz): 3.74671, 1.4807, 1.3909
Dipole moment mu (Debye): 2.997
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 934.1551
Zero-point vibrational energy (Hartree): 0.113286
Internal energy at 0 K (Hartree): -420.577374
Internal energy at 298.15 K (Hartree): -420.570979
Enthalpy at 298.15 K (Hartree): -420.570035
Free energy at 298.15 K (Hartree): -420.60837
Heat capacity at 298.15 K (cal/mol K): 25.462
Atomization energy at 0 K (kcal/mol): -1580.8043575661
Atomization energy at 298.15 K (kcal/mol): -1590.1241212341
Atomization enthalpy at 298.15 K (kcal/mol): -1598.421045232
Atomization free energy at 298.15 K (kcal/mol): -1477.485628225