Molecule SMILES: CCN1C2CCC1C2=O
Rotational constants A, B, C (GHz): 2.47312, 1.46863, 1.19893
Dipole moment mu (Debye): 2.1948
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1142.6897
Zero-point vibrational energy (Hartree): 0.171783
Internal energy at 0 K (Hartree): -403.137208
Internal energy at 298.15 K (Hartree): -403.128876
Enthalpy at 298.15 K (Hartree): -403.127932
Free energy at 298.15 K (Hartree): -403.170191
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1919.149052749
Atomization energy at 298.15 K (kcal/mol): -1931.6960952041
Atomization enthalpy at 298.15 K (kcal/mol): -1942.957999227
Atomization free energy at 298.15 K (kcal/mol): -1783.597696114