Molecule SMILES: c1c(ncn1C=O)O
Rotational constants A, B, C (GHz): 7.65149, 1.31801, 1.12434
Dipole moment mu (Debye): 1.4957
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 952.4057
Zero-point vibrational energy (Hartree): 0.085044
Internal energy at 0 K (Hartree): -414.712214
Internal energy at 298.15 K (Hartree): -414.70561
Enthalpy at 298.15 K (Hartree): -414.704666
Free energy at 298.15 K (Hartree): -414.743045
Heat capacity at 298.15 K (cal/mol K): 24.113
Atomization energy at 0 K (kcal/mol): -1272.0573793861
Atomization energy at 298.15 K (kcal/mol): -1278.578452914
Atomization enthalpy at 298.15 K (kcal/mol): -1285.097016406
Atomization free energy at 298.15 K (kcal/mol): -1190.516977399