Molecule SMILES: CC1CC=C(C)C11CO1
Rotational constants A, B, C (GHz): 2.26275, 1.72227, 1.08944
Dipole moment mu (Debye): 1.6571
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1172.6132
Zero-point vibrational energy (Hartree): 0.182025
Internal energy at 0 K (Hartree): -387.096864
Internal energy at 298.15 K (Hartree): -387.087885
Enthalpy at 298.15 K (Hartree): -387.086941
Free energy at 298.15 K (Hartree): -387.130308
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -2042.437000997
Atomization energy at 298.15 K (kcal/mol): -2055.4672253821
Atomization enthalpy at 298.15 K (kcal/mol): -2067.32212541
Atomization free energy at 298.15 K (kcal/mol): -1900.7975520441