Molecule SMILES: c1c(nc([nH]1)N)NC=O
Rotational constants A, B, C (GHz): 5.60358, 0.95932, 0.82035
Dipole moment mu (Debye): 3.693
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1312.2113
Zero-point vibrational energy (Hartree): 0.115066
Internal energy at 0 K (Hartree): -450.194011
Internal energy at 298.15 K (Hartree): -450.185837
Enthalpy at 298.15 K (Hartree): -450.184893
Free energy at 298.15 K (Hartree): -450.226872
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1509.323552358
Atomization energy at 298.15 K (kcal/mol): -1517.525094988
Atomization enthalpy at 298.15 K (kcal/mol): -1525.822018986
Atomization free energy at 298.15 K (kcal/mol): -1406.198723298