Molecule SMILES: CC12C3NC3C1NC2=O
Rotational constants A, B, C (GHz): 2.43114, 1.84549, 1.53056
Dipole moment mu (Debye): 4.7199
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 942.3678
Zero-point vibrational energy (Hartree): 0.136694
Internal energy at 0 K (Hartree): -417.969542
Internal energy at 298.15 K (Hartree): -417.961964
Enthalpy at 298.15 K (Hartree): -417.96102
Free energy at 298.15 K (Hartree): -418.001219
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1665.675577325
Atomization energy at 298.15 K (kcal/mol): -1676.0294758251
Atomization enthalpy at 298.15 K (kcal/mol): -1685.512391833
Atomization free energy at 298.15 K (kcal/mol): -1549.053029675