Molecule SMILES: CCn1cccnc1=O
Rotational constants A, B, C (GHz): 2.93261, 1.5166, 1.08374
Dipole moment mu (Debye): 5.5017
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1110.3725
Zero-point vibrational energy (Hartree): 0.138023
Internal energy at 0 K (Hartree): -418.07762
Internal energy at 298.15 K (Hartree): -418.069733
Enthalpy at 298.15 K (Hartree): -418.068789
Free energy at 298.15 K (Hartree): -418.110363
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1733.4954950271
Atomization energy at 298.15 K (kcal/mol): -1743.655493246
Atomization enthalpy at 298.15 K (kcal/mol): -1753.138409254
Atomization free energy at 298.15 K (kcal/mol): -1617.541871971