Molecule SMILES: CC12C3CC4C(OC13)C24
Rotational constants A, B, C (GHz): 2.74618, 1.86757, 1.78163
Dipole moment mu (Debye): 1.4381
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 905.4766
Zero-point vibrational energy (Hartree): 0.162046
Internal energy at 0 K (Hartree): -385.883786
Internal energy at 298.15 K (Hartree): -385.877072
Enthalpy at 298.15 K (Hartree): -385.876128
Free energy at 298.15 K (Hartree): -385.91443
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1909.0712582091
Atomization energy at 298.15 K (kcal/mol): -1921.7456849911
Atomization enthalpy at 298.15 K (kcal/mol): -1932.414593009
Atomization free energy at 298.15 K (kcal/mol): -1779.0457458281