Molecule SMILES: c1ncn(c(=O)n1)C=O
Rotational constants A, B, C (GHz): 2.88974, 1.6979, 1.0695
Dipole moment mu (Debye): 1.7807
Isotropic polarizability alpha (Bohr^3): 63.17
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): -0.1074
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 999.3128
Zero-point vibrational energy (Hartree): 0.079193
Internal energy at 0 K (Hartree): -468.878296
Internal energy at 298.15 K (Hartree): -468.871339
Enthalpy at 298.15 K (Hartree): -468.870395
Free energy at 298.15 K (Hartree): -468.910279
Heat capacity at 298.15 K (cal/mol K): 24.705
Atomization energy at 0 K (kcal/mol): -1323.823106832
Atomization energy at 298.15 K (kcal/mol): -1330.122669683
Atomization enthalpy at 298.15 K (kcal/mol): -1336.640605666
Atomization free energy at 298.15 K (kcal/mol): -1240.255850775