Molecule SMILES: Cc1nc(=O)[nH]nn1
Rotational constants A, B, C (GHz): 4.07183, 2.01277, 1.3582
Dipole moment mu (Debye): 2.0688
Isotropic polarizability alpha (Bohr^3): 59.16
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0983
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 833.1705
Zero-point vibrational energy (Hartree): 0.084456
Internal energy at 0 K (Hartree): -410.848806
Internal energy at 298.15 K (Hartree): -410.842078
Enthalpy at 298.15 K (Hartree): -410.841134
Free energy at 298.15 K (Hartree): -410.880128
Heat capacity at 298.15 K (cal/mol K): 23.833
Atomization energy at 0 K (kcal/mol): -1196.8949788751
Atomization energy at 298.15 K (kcal/mol): -1203.337613778
Atomization enthalpy at 298.15 K (kcal/mol): -1209.85617727
Atomization free energy at 298.15 K (kcal/mol): -1115.302493641