Molecule SMILES: c1conc1NC(=O)N
Rotational constants A, B, C (GHz): 5.17279, 0.99679, 0.83663
Dipole moment mu (Debye): 2.5203
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1270.1654
Zero-point vibrational energy (Hartree): 0.102503
Internal energy at 0 K (Hartree): -470.039161
Internal energy at 298.15 K (Hartree): -470.031366
Enthalpy at 298.15 K (Hartree): -470.030421
Free energy at 298.15 K (Hartree): -470.072164
Heat capacity at 298.15 K (cal/mol K): 28.73
Atomization energy at 0 K (kcal/mol): -1424.424722203
Atomization energy at 298.15 K (kcal/mol): -1431.975538
Atomization enthalpy at 298.15 K (kcal/mol): -1439.678838484
Atomization free energy at 298.15 K (kcal/mol): -1328.126563554