Molecule SMILES: c1[nH]c(c(n1)N)NC=O
Rotational constants A, B, C (GHz): 3.20652, 1.32034, 0.93985
Dipole moment mu (Debye): 1.8925
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1164.0853
Zero-point vibrational energy (Hartree): 0.115554
Internal energy at 0 K (Hartree): -450.188526
Internal energy at 298.15 K (Hartree): -450.180503
Enthalpy at 298.15 K (Hartree): -450.179559
Free energy at 298.15 K (Hartree): -450.221424
Heat capacity at 298.15 K (cal/mol K): 29.359
Atomization energy at 0 K (kcal/mol): -1505.881665493
Atomization energy at 298.15 K (kcal/mol): -1514.177961982
Atomization enthalpy at 298.15 K (kcal/mol): -1522.47488598
Atomization free energy at 298.15 K (kcal/mol): -1402.780054266