Molecule SMILES: N=C1OC(=O)N=CC=C1
Rotational constants A, B, C (GHz): 2.53071, 1.86372, 1.1949
Dipole moment mu (Debye): 3.733
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.1058
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 972.5581
Zero-point vibrational energy (Hartree): 0.090251
Internal energy at 0 K (Hartree): -452.779848
Internal energy at 298.15 K (Hartree): -452.772721
Enthalpy at 298.15 K (Hartree): -452.771777
Free energy at 298.15 K (Hartree): -452.812103
Heat capacity at 298.15 K (cal/mol K): 26.133
Atomization energy at 0 K (kcal/mol): -1410.650272144
Atomization energy at 298.15 K (kcal/mol): -1417.732338718
Atomization enthalpy at 298.15 K (kcal/mol): -1424.843270706
Atomization free energy at 298.15 K (kcal/mol): -1320.876324568