Molecule SMILES: CCn1cnccc1=O
Rotational constants A, B, C (GHz): 2.88814, 1.50663, 1.07324
Dipole moment mu (Debye): 2.1826
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1116.3389
Zero-point vibrational energy (Hartree): 0.138392
Internal energy at 0 K (Hartree): -418.082923
Internal energy at 298.15 K (Hartree): -418.075058
Enthalpy at 298.15 K (Hartree): -418.074114
Free energy at 298.15 K (Hartree): -418.115596
Heat capacity at 298.15 K (cal/mol K): 29.439
Atomization energy at 0 K (kcal/mol): -1736.823175254
Atomization energy at 298.15 K (kcal/mol): -1746.996978671
Atomization enthalpy at 298.15 K (kcal/mol): -1756.479894679
Atomization free energy at 298.15 K (kcal/mol): -1620.825626568