Molecule SMILES: CC(N1CC1)C(N)=O
Rotational constants A, B, C (GHz): 2.7343, 1.82606, 1.51641
Dipole moment mu (Debye): 3.07
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 934.2909
Zero-point vibrational energy (Hartree): 0.15297
Internal energy at 0 K (Hartree): -381.122384
Internal energy at 298.15 K (Hartree): -381.11342
Enthalpy at 298.15 K (Hartree): -381.112475
Free energy at 298.15 K (Hartree): -381.15611
Heat capacity at 298.15 K (cal/mol K): 32.305
Atomization energy at 0 K (kcal/mol): -1665.0907389371
Atomization energy at 298.15 K (kcal/mol): -1675.4628351981
Atomization enthalpy at 298.15 K (kcal/mol): -1685.538747211
Atomization free energy at 298.15 K (kcal/mol): -1545.5101138611