Molecule SMILES: CC1CCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.57222, 1.67458, 1.14139
Dipole moment mu (Debye): 3.7981
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1109.6438
Zero-point vibrational energy (Hartree): 0.172623
Internal energy at 0 K (Hartree): -403.170031
Internal energy at 298.15 K (Hartree): -403.161796
Enthalpy at 298.15 K (Hartree): -403.160852
Free energy at 298.15 K (Hartree): -403.202663
Heat capacity at 298.15 K (cal/mol K): 31.926
Atomization energy at 0 K (kcal/mol): -1939.7457806561
Atomization energy at 298.15 K (kcal/mol): -1952.3536914841
Atomization enthalpy at 298.15 K (kcal/mol): -1963.615595507
Atomization free energy at 298.15 K (kcal/mol): -1803.9741683621