Molecule SMILES: C1CC1C2CN(C2)C=O
Rotational constants A, B, C (GHz): 5.50829, 0.75957, 0.70404
Dipole moment mu (Debye): 4.4219
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1606.0283
Zero-point vibrational energy (Hartree): 0.171218
Internal energy at 0 K (Hartree): -403.144171
Internal energy at 298.15 K (Hartree): -403.135111
Enthalpy at 298.15 K (Hartree): -403.134166
Free energy at 298.15 K (Hartree): -403.179863
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1923.518397916
Atomization energy at 298.15 K (kcal/mol): -1935.6086138191
Atomization enthalpy at 298.15 K (kcal/mol): -1946.869890333
Atomization free energy at 298.15 K (kcal/mol): -1789.666963162