Molecule SMILES: Cn1cncc1C=O
Rotational constants A, B, C (GHz): 3.45935, 1.94073, 1.25309
Dipole moment mu (Debye): 5.0541
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 905.2506
Zero-point vibrational energy (Hartree): 0.108508
Internal energy at 0 K (Hartree): -378.769728
Internal energy at 298.15 K (Hartree): -378.762532
Enthalpy at 298.15 K (Hartree): -378.761588
Free energy at 298.15 K (Hartree): -378.801426
Heat capacity at 298.15 K (cal/mol K): 25.304
Atomization energy at 0 K (kcal/mol): -1444.481164861
Atomization energy at 298.15 K (kcal/mol): -1452.408486058
Atomization enthalpy at 298.15 K (kcal/mol): -1460.11304156
Atomization free energy at 298.15 K (kcal/mol): -1350.369875077