Molecule SMILES: CN1C2CC2C1C(C)=O
Rotational constants A, B, C (GHz): 2.562, 1.46491, 1.22345
Dipole moment mu (Debye): 2.1295
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1127.4939
Zero-point vibrational energy (Hartree): 0.169171
Internal energy at 0 K (Hartree): -403.115589
Internal energy at 298.15 K (Hartree): -403.10639
Enthalpy at 298.15 K (Hartree): -403.105446
Free energy at 298.15 K (Hartree): -403.149703
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -1905.582935678
Atomization energy at 298.15 K (kcal/mol): -1917.58592783
Atomization enthalpy at 298.15 K (kcal/mol): -1928.847831853
Atomization free energy at 298.15 K (kcal/mol): -1770.741291722