Molecule SMILES: c1ncn(n1)C(=O)CO
Rotational constants A, B, C (GHz): 4.62701, 1.07944, 0.88
Dipole moment mu (Debye): 2.7203
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1217.404
Zero-point vibrational energy (Hartree): 0.101595
Internal energy at 0 K (Hartree): -470.035856
Internal energy at 298.15 K (Hartree): -470.027887
Enthalpy at 298.15 K (Hartree): -470.026943
Free energy at 298.15 K (Hartree): -470.069139
Heat capacity at 298.15 K (cal/mol K): 27.718
Atomization energy at 0 K (kcal/mol): -1422.3508049581
Atomization energy at 298.15 K (kcal/mol): -1429.792434189
Atomization enthalpy at 298.15 K (kcal/mol): -1437.4963621821
Atomization free energy at 298.15 K (kcal/mol): -1326.228348829