Molecule SMILES: Cc1cccn(c1=O)C
Rotational constants A, B, C (GHz): 2.40719, 1.81187, 1.04706
Dipole moment mu (Debye): 3.3481
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1132.6148
Zero-point vibrational energy (Hartree): 0.148635
Internal energy at 0 K (Hartree): -402.031637
Internal energy at 298.15 K (Hartree): -402.02304
Enthalpy at 298.15 K (Hartree): -402.022096
Free energy at 298.15 K (Hartree): -402.064993
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1853.244920024
Atomization energy at 298.15 K (kcal/mol): -1863.848567106
Atomization enthalpy at 298.15 K (kcal/mol): -1873.924479119
Atomization free energy at 298.15 K (kcal/mol): -1731.2985860181