Molecule SMILES: N=C1C=CC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.44763, 1.87839, 1.06278
Dipole moment mu (Debye): 5.9888
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1023.2807
Zero-point vibrational energy (Hartree): 0.090015
Internal energy at 0 K (Hartree): -452.811857
Internal energy at 298.15 K (Hartree): -452.804441
Enthalpy at 298.15 K (Hartree): -452.803496
Free energy at 298.15 K (Hartree): -452.844107
Heat capacity at 298.15 K (cal/mol K): 26.854
Atomization energy at 0 K (kcal/mol): -1430.736207725
Atomization energy at 298.15 K (kcal/mol): -1437.636924198
Atomization enthalpy at 298.15 K (kcal/mol): -1444.747228677
Atomization free energy at 298.15 K (kcal/mol): -1340.959122604