Molecule SMILES: C(=O)c1nnc(o1)C=O
Rotational constants A, B, C (GHz): 7.29103, 0.89267, 0.7953
Dipole moment mu (Debye): 4.5738
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2951
LUMO energy (Hartree): -0.124
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1285.0787
Zero-point vibrational energy (Hartree): 0.064291
Internal energy at 0 K (Hartree): -488.689638
Internal energy at 298.15 K (Hartree): -488.682188
Enthalpy at 298.15 K (Hartree): -488.681244
Free energy at 298.15 K (Hartree): -488.722377
Heat capacity at 298.15 K (cal/mol K): 24.995
Atomization energy at 0 K (kcal/mol): -1217.709452405
Atomization energy at 298.15 K (kcal/mol): -1222.811100575
Atomization enthalpy at 298.15 K (kcal/mol): -1228.736040553
Atomization free energy at 298.15 K (kcal/mol): -1141.354157285