Molecule SMILES: c1c(nnn1C=O)CO
Rotational constants A, B, C (GHz): 5.17302, 0.92651, 0.78965
Dipole moment mu (Debye): 5.3763
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1343.0572
Zero-point vibrational energy (Hartree): 0.100402
Internal energy at 0 K (Hartree): -470.002438
Internal energy at 298.15 K (Hartree): -469.994191
Enthalpy at 298.15 K (Hartree): -469.993247
Free energy at 298.15 K (Hartree): -470.036254
Heat capacity at 298.15 K (cal/mol K): 28.432
Atomization energy at 0 K (kcal/mol): -1401.380709196
Atomization energy at 298.15 K (kcal/mol): -1408.647890925
Atomization enthalpy at 298.15 K (kcal/mol): -1416.351818918
Atomization free energy at 298.15 K (kcal/mol): -1305.592715364