Molecule SMILES: Cc1cccn1CC=O
Rotational constants A, B, C (GHz): 3.08503, 1.16978, 0.92368
Dipole moment mu (Debye): 1.1101
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1261.009
Zero-point vibrational energy (Hartree): 0.146793
Internal energy at 0 K (Hartree): -401.993007
Internal energy at 298.15 K (Hartree): -401.984036
Enthalpy at 298.15 K (Hartree): -401.983092
Free energy at 298.15 K (Hartree): -402.027947
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1829.004247354
Atomization energy at 298.15 K (kcal/mol): -1839.3732060701
Atomization enthalpy at 298.15 K (kcal/mol): -1849.449118083
Atomization free energy at 298.15 K (kcal/mol): -1708.051887604