Molecule SMILES: CC1=CCC2CCC12O
Rotational constants A, B, C (GHz): 2.12868, 1.77788, 1.37099
Dipole moment mu (Debye): 1.3333
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1075.781
Zero-point vibrational energy (Hartree): 0.182545
Internal energy at 0 K (Hartree): -387.101514
Internal energy at 298.15 K (Hartree): -387.092714
Enthalpy at 298.15 K (Hartree): -387.09177
Free energy at 298.15 K (Hartree): -387.134473
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -2045.3549178471
Atomization energy at 298.15 K (kcal/mol): -2058.4974663431
Atomization enthalpy at 298.15 K (kcal/mol): -2070.352366371
Atomization free energy at 298.15 K (kcal/mol): -1903.4111270291