Molecule SMILES: c1[nH]c(=O)nc(n1)N
Rotational constants A, B, C (GHz): 4.11514, 2.04535, 1.36627
Dipole moment mu (Debye): 4.4547
Isotropic polarizability alpha (Bohr^3): 59.37
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 814.1378
Zero-point vibrational energy (Hartree): 0.087036
Internal energy at 0 K (Hartree): -410.927708
Internal energy at 298.15 K (Hartree): -410.921057
Enthalpy at 298.15 K (Hartree): -410.920113
Free energy at 298.15 K (Hartree): -410.958658
Heat capacity at 298.15 K (cal/mol K): 24.241
Atomization energy at 0 K (kcal/mol): -1246.406693993
Atomization energy at 298.15 K (kcal/mol): -1252.897647089
Atomization enthalpy at 298.15 K (kcal/mol): -1259.416210581
Atomization free energy at 298.15 K (kcal/mol): -1164.580775411