Molecule SMILES: CC12C3C4C3C1(O)CC24
Rotational constants A, B, C (GHz): 2.28844, 2.06952, 1.76189
Dipole moment mu (Debye): 1.1141
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 913.5762
Zero-point vibrational energy (Hartree): 0.159032
Internal energy at 0 K (Hartree): -385.821554
Internal energy at 298.15 K (Hartree): -385.813911
Enthalpy at 298.15 K (Hartree): -385.812967
Free energy at 298.15 K (Hartree): -385.853027
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1870.0201181211
Atomization energy at 298.15 K (kcal/mol): -1882.1115890421
Atomization enthalpy at 298.15 K (kcal/mol): -1892.78049706
Atomization free energy at 298.15 K (kcal/mol): -1740.5148107011