Molecule SMILES: c1c(nn(n1)C=O)O
Rotational constants A, B, C (GHz): 7.27624, 1.39066, 1.16752
Dipole moment mu (Debye): 3.7219
Isotropic polarizability alpha (Bohr^3): 57.22
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 913.2607
Zero-point vibrational energy (Hartree): 0.073385
Internal energy at 0 K (Hartree): -430.733716
Internal energy at 298.15 K (Hartree): -430.727388
Enthalpy at 298.15 K (Hartree): -430.726444
Free energy at 298.15 K (Hartree): -430.764376
Heat capacity at 298.15 K (cal/mol K): 22.736
Atomization energy at 0 K (kcal/mol): -1136.94590656
Atomization energy at 298.15 K (kcal/mol): -1142.750992319
Atomization enthalpy at 298.15 K (kcal/mol): -1148.676559806
Atomization free energy at 298.15 K (kcal/mol): -1061.675574501