Molecule SMILES: c1c(ncn1C(=O)N)O
Rotational constants A, B, C (GHz): 4.57158, 1.08465, 0.88265
Dipole moment mu (Debye): 3.6551
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1211.6412
Zero-point vibrational energy (Hartree): 0.102631
Internal energy at 0 K (Hartree): -470.076059
Internal energy at 298.15 K (Hartree): -470.068254
Enthalpy at 298.15 K (Hartree): -470.06731
Free energy at 298.15 K (Hartree): -470.108608
Heat capacity at 298.15 K (cal/mol K): 29.336
Atomization energy at 0 K (kcal/mol): -1447.578549285
Atomization energy at 298.15 K (kcal/mol): -1455.123089992
Atomization enthalpy at 298.15 K (kcal/mol): -1462.827017985
Atomization free energy at 298.15 K (kcal/mol): -1350.99550155