Molecule SMILES: Cc1ccn(c1CO)C
Rotational constants A, B, C (GHz): 2.06348, 1.659, 0.98608
Dipole moment mu (Debye): 0.7937
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1233.6545
Zero-point vibrational energy (Hartree): 0.17098
Internal energy at 0 K (Hartree): -403.185748
Internal energy at 298.15 K (Hartree): -403.176021
Enthalpy at 298.15 K (Hartree): -403.175076
Free energy at 298.15 K (Hartree): -403.220508
Heat capacity at 298.15 K (cal/mol K): 35.308
Atomization energy at 0 K (kcal/mol): -1949.608339609
Atomization energy at 298.15 K (kcal/mol): -1961.2800070091
Atomization enthalpy at 298.15 K (kcal/mol): -1972.541283523
Atomization free energy at 298.15 K (kcal/mol): -1815.172066467