Molecule SMILES: CC12NC1C1CN1C2=O
Rotational constants A, B, C (GHz): 2.66638, 1.91192, 1.34727
Dipole moment mu (Debye): 4.4053
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 964.8954
Zero-point vibrational energy (Hartree): 0.137033
Internal energy at 0 K (Hartree): -417.983712
Internal energy at 298.15 K (Hartree): -417.976213
Enthalpy at 298.15 K (Hartree): -417.975269
Free energy at 298.15 K (Hartree): -418.015375
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1674.5673798551
Atomization energy at 298.15 K (kcal/mol): -1684.970851566
Atomization enthalpy at 298.15 K (kcal/mol): -1694.453767574
Atomization free energy at 298.15 K (kcal/mol): -1557.936047079