Molecule SMILES: CC12C3C4C(C4C1O)C23
Rotational constants A, B, C (GHz): 2.56787, 2.0906, 1.4602
Dipole moment mu (Debye): 1.5814
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 942.2816
Zero-point vibrational energy (Hartree): 0.160236
Internal energy at 0 K (Hartree): -385.846835
Internal energy at 298.15 K (Hartree): -385.839441
Enthalpy at 298.15 K (Hartree): -385.838497
Free energy at 298.15 K (Hartree): -385.878083
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1885.8841731501
Atomization energy at 298.15 K (kcal/mol): -1898.1318938121
Atomization enthalpy at 298.15 K (kcal/mol): -1908.80080183
Atomization free energy at 298.15 K (kcal/mol): -1756.2376762051