Molecule SMILES: CC1CCC1CCC=O
Rotational constants A, B, C (GHz): 3.83536, 0.68603, 0.62412
Dipole moment mu (Debye): 2.9063
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1825.4667
Zero-point vibrational energy (Hartree): 0.204376
Internal energy at 0 K (Hartree): -388.296355
Internal energy at 298.15 K (Hartree): -388.28623
Enthalpy at 298.15 K (Hartree): -388.285286
Free energy at 298.15 K (Hartree): -388.332582
Heat capacity at 298.15 K (cal/mol K): 36.624
Atomization energy at 0 K (kcal/mol): -2167.2767790021
Atomization energy at 298.15 K (kcal/mol): -2181.3649835611
Atomization enthalpy at 298.15 K (kcal/mol): -2194.405875599
Atomization free energy at 298.15 K (kcal/mol): -2014.0127258241