Molecule SMILES: Cc1cncccc1=O
Rotational constants A, B, C (GHz): 2.6738, 1.65875, 1.03007
Dipole moment mu (Debye): 1.9753
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0919
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1107.1472
Zero-point vibrational energy (Hartree): 0.125497
Internal energy at 0 K (Hartree): -400.789261
Internal energy at 298.15 K (Hartree): -400.781451
Enthalpy at 298.15 K (Hartree): -400.780507
Free energy at 298.15 K (Hartree): -400.822047
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1701.494418554
Atomization energy at 298.15 K (kcal/mol): -1710.8148097311
Atomization enthalpy at 298.15 K (kcal/mol): -1719.704729734
Atomization free energy at 298.15 K (kcal/mol): -1592.56136619