Molecule SMILES: c1ccn(c1)C=O
Rotational constants A, B, C (GHz): 8.02784, 2.14145, 1.6905
Dipole moment mu (Debye): 2.3278
Isotropic polarizability alpha (Bohr^3): 58.85
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 681.5415
Zero-point vibrational energy (Hartree): 0.092027
Internal energy at 0 K (Hartree): -323.431776
Internal energy at 298.15 K (Hartree): -323.426165
Enthalpy at 298.15 K (Hartree): -323.425221
Free energy at 298.15 K (Hartree): -323.461175
Heat capacity at 298.15 K (cal/mol K): 20.718
Atomization energy at 0 K (kcal/mol): -1285.208085499
Atomization energy at 298.15 K (kcal/mol): -1292.352902973
Atomization enthalpy at 298.15 K (kcal/mol): -1298.872093974
Atomization free energy at 298.15 K (kcal/mol): -1205.774858734