Molecule SMILES: CC1CN(C)C1C(N)=O
Rotational constants A, B, C (GHz): 2.06115, 1.53857, 1.04033
Dipole moment mu (Debye): 3.7763
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1233.6692
Zero-point vibrational energy (Hartree): 0.181131
Internal energy at 0 K (Hartree): -420.418999
Internal energy at 298.15 K (Hartree): -420.408738
Enthalpy at 298.15 K (Hartree): -420.407794
Free energy at 298.15 K (Hartree): -420.454606
Heat capacity at 298.15 K (cal/mol K): 37.043
Atomization energy at 0 K (kcal/mol): -1947.02865011
Atomization energy at 298.15 K (kcal/mol): -1959.2531529391
Atomization enthalpy at 298.15 K (kcal/mol): -1971.108052967
Atomization free energy at 298.15 K (kcal/mol): -1806.1302892861