Molecule SMILES: CC12OC3C4C1C4C23O
Rotational constants A, B, C (GHz): 2.33927, 2.12022, 1.75516
Dipole moment mu (Debye): 0.4518
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 879.4597
Zero-point vibrational energy (Hartree): 0.135134
Internal energy at 0 K (Hartree): -421.746847
Internal energy at 298.15 K (Hartree): -421.739562
Enthalpy at 298.15 K (Hartree): -421.738618
Free energy at 298.15 K (Hartree): -421.778045
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1686.8075704091
Atomization energy at 298.15 K (kcal/mol): -1697.345956555
Atomization enthalpy at 298.15 K (kcal/mol): -1706.828872563
Atomization free energy at 298.15 K (kcal/mol): -1570.2446361141