Molecule SMILES: CC12CN3C1C(N2)C3=O
Rotational constants A, B, C (GHz): 3.71516, 1.54416, 1.38301
Dipole moment mu (Debye): 3.4127
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 960.3905
Zero-point vibrational energy (Hartree): 0.137435
Internal energy at 0 K (Hartree): -417.964541
Internal energy at 298.15 K (Hartree): -417.957418
Enthalpy at 298.15 K (Hartree): -417.956474
Free energy at 298.15 K (Hartree): -417.995813
Heat capacity at 298.15 K (cal/mol K): 28.35
Atomization energy at 0 K (kcal/mol): -1662.537404816
Atomization energy at 298.15 K (kcal/mol): -1673.1768199111
Atomization enthalpy at 298.15 K (kcal/mol): -1682.659735919
Atomization free energy at 298.15 K (kcal/mol): -1545.660716021