Molecule SMILES: CN1CC(=CC1=O)N
Rotational constants A, B, C (GHz): 3.91636, 1.69647, 1.2026
Dipole moment mu (Debye): 5.6511
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 971.4451
Zero-point vibrational energy (Hartree): 0.131535
Internal energy at 0 K (Hartree): -379.975008
Internal energy at 298.15 K (Hartree): -379.966996
Enthalpy at 298.15 K (Hartree): -379.966052
Free energy at 298.15 K (Hartree): -380.007485
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1572.953592467
Atomization energy at 298.15 K (kcal/mol): -1582.145971808
Atomization enthalpy at 298.15 K (kcal/mol): -1591.03651932
Atomization free energy at 298.15 K (kcal/mol): -1465.960170422