Molecule SMILES: N=C1OC2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 2.75249, 2.13809, 1.49713
Dipole moment mu (Debye): 5.3808
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 841.311
Zero-point vibrational energy (Hartree): 0.090532
Internal energy at 0 K (Hartree): -452.723229
Internal energy at 298.15 K (Hartree): -452.71705
Enthalpy at 298.15 K (Hartree): -452.716106
Free energy at 298.15 K (Hartree): -452.753936
Heat capacity at 298.15 K (cal/mol K): 24.343
Atomization energy at 0 K (kcal/mol): -1375.1213400731
Atomization energy at 298.15 K (kcal/mol): -1382.7982851791
Atomization enthalpy at 298.15 K (kcal/mol): -1389.909217167
Atomization free energy at 298.15 K (kcal/mol): -1284.3760085651