Molecule SMILES: Cc1c(cncn1)C=O
Rotational constants A, B, C (GHz): 2.58041, 1.60687, 0.99635
Dipole moment mu (Debye): 2.4462
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0842
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1115.0254
Zero-point vibrational energy (Hartree): 0.113487
Internal energy at 0 K (Hartree): -416.876753
Internal energy at 298.15 K (Hartree): -416.868866
Enthalpy at 298.15 K (Hartree): -416.867921
Free energy at 298.15 K (Hartree): -416.909666
Heat capacity at 298.15 K (cal/mol K): 28.104
Atomization energy at 0 K (kcal/mol): -1607.792264638
Atomization energy at 298.15 K (kcal/mol): -1616.1751573691
Atomization enthalpy at 298.15 K (kcal/mol): -1624.471453858
Atomization free energy at 298.15 K (kcal/mol): -1505.316279884