Molecule SMILES: c1ncn(n1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.6154, 1.14247, 0.91578
Dipole moment mu (Debye): 2.1333
Isotropic polarizability alpha (Bohr^3): 62.76
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.1159
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 1143.2366
Zero-point vibrational energy (Hartree): 0.077945
Internal energy at 0 K (Hartree): -468.837107
Internal energy at 298.15 K (Hartree): -468.829701
Enthalpy at 298.15 K (Hartree): -468.828757
Free energy at 298.15 K (Hartree): -468.870283
Heat capacity at 298.15 K (cal/mol K): 25.154
Atomization energy at 0 K (kcal/mol): -1297.9766386311
Atomization energy at 298.15 K (kcal/mol): -1303.994449941
Atomization enthalpy at 298.15 K (kcal/mol): -1310.512385924
Atomization free energy at 298.15 K (kcal/mol): -1215.158000811