Molecule SMILES: CNc1[nH]ccc(=O)n1
Rotational constants A, B, C (GHz): 2.89658, 1.38877, 0.94511
Dipole moment mu (Debye): 7.9442
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1191.3762
Zero-point vibrational energy (Hartree): 0.126261
Internal energy at 0 K (Hartree): -434.129237
Internal energy at 298.15 K (Hartree): -434.120843
Enthalpy at 298.15 K (Hartree): -434.119899
Free energy at 298.15 K (Hartree): -434.162438
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1617.281455736
Atomization energy at 298.15 K (kcal/mol): -1626.234126639
Atomization enthalpy at 298.15 K (kcal/mol): -1635.124046642
Atomization free energy at 298.15 K (kcal/mol): -1507.992605769