Molecule SMILES: CC12C3N1CC2NC3=O
Rotational constants A, B, C (GHz): 3.00669, 1.56886, 1.43285
Dipole moment mu (Debye): 4.0847
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 974.2309
Zero-point vibrational energy (Hartree): 0.137881
Internal energy at 0 K (Hartree): -418.003133
Internal energy at 298.15 K (Hartree): -417.995898
Enthalpy at 298.15 K (Hartree): -417.994954
Free energy at 298.15 K (Hartree): -418.034537
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1686.754232144
Atomization energy at 298.15 K (kcal/mol): -1697.3233662311
Atomization enthalpy at 298.15 K (kcal/mol): -1706.806282239
Atomization free energy at 298.15 K (kcal/mol): -1569.960374537