Molecule SMILES: CCC1C2CC2CC1=O
Rotational constants A, B, C (GHz): 2.69418, 1.39613, 1.04282
Dipole moment mu (Debye): 2.6966
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1216.9273
Zero-point vibrational energy (Hartree): 0.182983
Internal energy at 0 K (Hartree): -387.118854
Internal energy at 298.15 K (Hartree): -387.110193
Enthalpy at 298.15 K (Hartree): -387.109249
Free energy at 298.15 K (Hartree): -387.152331
Heat capacity at 298.15 K (cal/mol K): 33.424
Atomization energy at 0 K (kcal/mol): -2056.2359239071
Atomization energy at 298.15 K (kcal/mol): -2069.4656961541
Atomization enthalpy at 298.15 K (kcal/mol): -2081.320596182
Atomization free energy at 298.15 K (kcal/mol): -1914.6171827511