Molecule SMILES: CC1C2NC(=O)C2N1C
Rotational constants A, B, C (GHz): 2.34868, 1.68788, 1.36054
Dipole moment mu (Debye): 3.3945
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1034.4611
Zero-point vibrational energy (Hartree): 0.159432
Internal energy at 0 K (Hartree): -419.196774
Internal energy at 298.15 K (Hartree): -419.188174
Enthalpy at 298.15 K (Hartree): -419.18723
Free energy at 298.15 K (Hartree): -419.22986
Heat capacity at 298.15 K (cal/mol K): 32.48
Atomization energy at 0 K (kcal/mol): -1807.923082499
Atomization energy at 298.15 K (kcal/mol): -1819.412772289
Atomization enthalpy at 298.15 K (kcal/mol): -1830.081680307
Atomization free energy at 298.15 K (kcal/mol): -1678.813733258