Molecule SMILES: Cc1ccn(c1C)C=O
Rotational constants A, B, C (GHz): 3.22692, 1.26213, 0.91761
Dipole moment mu (Debye): 3.0127
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1252.8471
Zero-point vibrational energy (Hartree): 0.147371
Internal energy at 0 K (Hartree): -402.019665
Internal energy at 298.15 K (Hartree): -402.010699
Enthalpy at 298.15 K (Hartree): -402.009755
Free energy at 298.15 K (Hartree): -402.053476
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1845.732382276
Atomization energy at 298.15 K (kcal/mol): -1856.104478537
Atomization enthalpy at 298.15 K (kcal/mol): -1866.18039055
Atomization free energy at 298.15 K (kcal/mol): -1724.071564865