Molecule SMILES: CC12C3NC1=CC(=O)C23
Rotational constants A, B, C (GHz): 2.8274, 1.67076, 1.38959
Dipole moment mu (Debye): 4.6299
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.1532
Electronic spatial extent r2 (Bohr^2): 965.3537
Zero-point vibrational energy (Hartree): 0.123792
Internal energy at 0 K (Hartree): -400.641199
Internal energy at 298.15 K (Hartree): -400.633894
Enthalpy at 298.15 K (Hartree): -400.63295
Free energy at 298.15 K (Hartree): -400.672736
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1608.584180996
Atomization energy at 298.15 K (kcal/mol): -1618.2214642181
Atomization enthalpy at 298.15 K (kcal/mol): -1627.111384221
Atomization free energy at 298.15 K (kcal/mol): -1498.867369891