Molecule SMILES: CCC1C2CCC12C=O
Rotational constants A, B, C (GHz): 2.91568, 1.08265, 0.92873
Dipole moment mu (Debye): 3.349
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1353.6429
Zero-point vibrational energy (Hartree): 0.181946
Internal energy at 0 K (Hartree): -387.083432
Internal energy at 298.15 K (Hartree): -387.074267
Enthalpy at 298.15 K (Hartree): -387.073323
Free energy at 298.15 K (Hartree): -387.117662
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -2034.0083001091
Atomization energy at 298.15 K (kcal/mol): -2046.9218078201
Atomization enthalpy at 298.15 K (kcal/mol): -2058.776707848
Atomization free energy at 298.15 K (kcal/mol): -1892.8620732301