Molecule SMILES: CC1CCC2(CN12)C=O
Rotational constants A, B, C (GHz): 3.58903, 1.16596, 1.02178
Dipole moment mu (Debye): 3.1327
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1223.8498
Zero-point vibrational energy (Hartree): 0.171222
Internal energy at 0 K (Hartree): -403.153234
Internal energy at 298.15 K (Hartree): -403.144747
Enthalpy at 298.15 K (Hartree): -403.143803
Free energy at 298.15 K (Hartree): -403.186188
Heat capacity at 298.15 K (cal/mol K): 32.687
Atomization energy at 0 K (kcal/mol): -1929.2055119831
Atomization energy at 298.15 K (kcal/mol): -1941.6552905431
Atomization enthalpy at 298.15 K (kcal/mol): -1952.917194566
Atomization free energy at 298.15 K (kcal/mol): -1793.6359575871