Molecule SMILES: C(c1nnn(n1)C=O)O
Rotational constants A, B, C (GHz): 6.55236, 0.89054, 0.80873
Dipole moment mu (Debye): 2.5089
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1317.8311
Zero-point vibrational energy (Hartree): 0.089079
Internal energy at 0 K (Hartree): -486.047762
Internal energy at 298.15 K (Hartree): -486.039814
Enthalpy at 298.15 K (Hartree): -486.038869
Free energy at 298.15 K (Hartree): -486.081453
Heat capacity at 298.15 K (cal/mol K): 27.075
Atomization energy at 0 K (kcal/mol): -1281.217755768
Atomization energy at 298.15 K (kcal/mol): -1287.783382435
Atomization enthalpy at 298.15 K (kcal/mol): -1294.893686914
Atomization free energy at 298.15 K (kcal/mol): -1191.728697278