Molecule SMILES: CNC(=O)C1=CNCC1
Rotational constants A, B, C (GHz): 4.08337, 0.96419, 0.79439
Dipole moment mu (Debye): 4.0749
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1439.5679
Zero-point vibrational energy (Hartree): 0.160746
Internal energy at 0 K (Hartree): -419.251124
Internal energy at 298.15 K (Hartree): -419.241769
Enthalpy at 298.15 K (Hartree): -419.240825
Free energy at 298.15 K (Hartree): -419.286038
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1842.028196649
Atomization energy at 298.15 K (kcal/mol): -1853.044117144
Atomization enthalpy at 298.15 K (kcal/mol): -1863.713025162
Atomization free energy at 298.15 K (kcal/mol): -1714.06593386