Molecule SMILES: O=CCC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.74513, 1.12033, 1.0122
Dipole moment mu (Debye): 2.7171
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1212.3116
Zero-point vibrational energy (Hartree): 0.158717
Internal energy at 0 K (Hartree): -385.824371
Internal energy at 298.15 K (Hartree): -385.816505
Enthalpy at 298.15 K (Hartree): -385.815561
Free energy at 298.15 K (Hartree): -385.85764
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1871.787810974
Atomization energy at 298.15 K (kcal/mol): -1883.739347388
Atomization enthalpy at 298.15 K (kcal/mol): -1894.408255406
Atomization free energy at 298.15 K (kcal/mol): -1743.409509718