Molecule SMILES: CNC(=O)n1cccn1
Rotational constants A, B, C (GHz): 4.41555, 1.13187, 0.90609
Dipole moment mu (Debye): 1.7038
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1244.2892
Zero-point vibrational energy (Hartree): 0.126388
Internal energy at 0 K (Hartree): -434.129628
Internal energy at 298.15 K (Hartree): -434.121408
Enthalpy at 298.15 K (Hartree): -434.120464
Free energy at 298.15 K (Hartree): -434.163226
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1617.526811755
Atomization energy at 298.15 K (kcal/mol): -1626.588669224
Atomization enthalpy at 298.15 K (kcal/mol): -1635.478589227
Atomization free energy at 298.15 K (kcal/mol): -1508.487082861