Molecule SMILES: O=C1OC2C3C4CC13C24
Rotational constants A, B, C (GHz): 3.52514, 1.89345, 1.45831
Dipole moment mu (Debye): 4.5213
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 864.0922
Zero-point vibrational energy (Hartree): 0.114762
Internal energy at 0 K (Hartree): -420.563024
Internal energy at 298.15 K (Hartree): -420.557236
Enthalpy at 298.15 K (Hartree): -420.556292
Free energy at 298.15 K (Hartree): -420.593034
Heat capacity at 298.15 K (cal/mol K): 24.183
Atomization energy at 0 K (kcal/mol): -1571.799603416
Atomization energy at 298.15 K (kcal/mol): -1581.500265047
Atomization enthalpy at 298.15 K (kcal/mol): -1589.797189045
Atomization free energy at 298.15 K (kcal/mol): -1467.862150201