Molecule SMILES: N=C1NC(=O)N=CC=C1
Rotational constants A, B, C (GHz): 2.48871, 1.76853, 1.08376
Dipole moment mu (Debye): 2.7552
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0975
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1040.7754
Zero-point vibrational energy (Hartree): 0.103511
Internal energy at 0 K (Hartree): -432.906798
Internal energy at 298.15 K (Hartree): -432.899571
Enthalpy at 298.15 K (Hartree): -432.898627
Free energy at 298.15 K (Hartree): -432.939026
Heat capacity at 298.15 K (cal/mol K): 27.004
Atomization energy at 0 K (kcal/mol): -1478.041601199
Atomization energy at 298.15 K (kcal/mol): -1485.949469617
Atomization enthalpy at 298.15 K (kcal/mol): -1493.65339761
Atomization free energy at 298.15 K (kcal/mol): -1381.513146747