Molecule SMILES: CC12NC1C1C2N1C=O
Rotational constants A, B, C (GHz): 3.65533, 1.33855, 1.24588
Dipole moment mu (Debye): 5.465
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1050.4151
Zero-point vibrational energy (Hartree): 0.134989
Internal energy at 0 K (Hartree): -417.927062
Internal energy at 298.15 K (Hartree): -417.919236
Enthalpy at 298.15 K (Hartree): -417.918291
Free energy at 298.15 K (Hartree): -417.959204
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1639.018995005
Atomization energy at 298.15 K (kcal/mol): -1649.2172712731
Atomization enthalpy at 298.15 K (kcal/mol): -1658.699559772
Atomization free energy at 298.15 K (kcal/mol): -1522.68823904