Molecule SMILES: Cc1cnc2n1nco2
Rotational constants A, B, C (GHz): 3.3955, 1.78965, 1.18056
Dipole moment mu (Debye): 2.3622
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 967.8686
Zero-point vibrational energy (Hartree): 0.103588
Internal energy at 0 K (Hartree): -432.887425
Internal energy at 298.15 K (Hartree): -432.880647
Enthalpy at 298.15 K (Hartree): -432.879703
Free energy at 298.15 K (Hartree): -432.918726
Heat capacity at 298.15 K (cal/mol K): 25.385
Atomization energy at 0 K (kcal/mol): -1465.8848693421
Atomization energy at 298.15 K (kcal/mol): -1474.0744893011
Atomization enthalpy at 298.15 K (kcal/mol): -1481.778417294
Atomization free energy at 298.15 K (kcal/mol): -1368.774714047