Molecule SMILES: C1CC1n2c(=O)[nH]nn2
Rotational constants A, B, C (GHz): 3.26434, 1.39452, 1.05989
Dipole moment mu (Debye): 0.7706
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1093.8569
Zero-point vibrational energy (Hartree): 0.114017
Internal energy at 0 K (Hartree): -450.108804
Internal energy at 298.15 K (Hartree): -450.101269
Enthalpy at 298.15 K (Hartree): -450.100324
Free energy at 298.15 K (Hartree): -450.141805
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1455.855392995
Atomization energy at 298.15 K (kcal/mol): -1464.457913876
Atomization enthalpy at 298.15 K (kcal/mol): -1472.754210365
Atomization free energy at 298.15 K (kcal/mol): -1352.818415195