Molecule SMILES: c1c2n(cnc1=O)CC2
Rotational constants A, B, C (GHz): 4.21869, 1.3748, 1.05074
Dipole moment mu (Debye): 8.2238
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1073.0405
Zero-point vibrational energy (Hartree): 0.11539
Internal energy at 0 K (Hartree): -416.842963
Internal energy at 298.15 K (Hartree): -416.83604
Enthalpy at 298.15 K (Hartree): -416.835096
Free energy at 298.15 K (Hartree): -416.874652
Heat capacity at 298.15 K (cal/mol K): 26.17
Atomization energy at 0 K (kcal/mol): -1586.5887355281
Atomization energy at 298.15 K (kcal/mol): -1595.5765469351
Atomization enthalpy at 298.15 K (kcal/mol): -1603.873470933
Atomization free energy at 298.15 K (kcal/mol): -1483.3446797581