Molecule SMILES: c1c(=O)c(=O)oncn1
Rotational constants A, B, C (GHz): 2.58154, 1.90062, 1.24631
Dipole moment mu (Debye): 3.517
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.13
HOMO-LUMO gap (Hartree): 0.1542
Electronic spatial extent r2 (Bohr^2): 915.9724
Zero-point vibrational energy (Hartree): 0.064369
Internal energy at 0 K (Hartree): -488.646714
Internal energy at 298.15 K (Hartree): -488.639542
Enthalpy at 298.15 K (Hartree): -488.638598
Free energy at 298.15 K (Hartree): -488.678948
Heat capacity at 298.15 K (cal/mol K): 25.431
Atomization energy at 0 K (kcal/mol): -1190.774256089
Atomization energy at 298.15 K (kcal/mol): -1196.050351761
Atomization enthalpy at 298.15 K (kcal/mol): -1201.975291739
Atomization free energy at 298.15 K (kcal/mol): -1114.102068924