Molecule SMILES: Cc1ccn(c1)CC=O
Rotational constants A, B, C (GHz): 4.26878, 0.85598, 0.76713
Dipole moment mu (Debye): 1.349
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1489.9073
Zero-point vibrational energy (Hartree): 0.146464
Internal energy at 0 K (Hartree): -401.992348
Internal energy at 298.15 K (Hartree): -401.983168
Enthalpy at 298.15 K (Hartree): -401.982224
Free energy at 298.15 K (Hartree): -402.028076
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1828.590718923
Atomization energy at 298.15 K (kcal/mol): -1838.828528258
Atomization enthalpy at 298.15 K (kcal/mol): -1848.904440271
Atomization free energy at 298.15 K (kcal/mol): -1708.132836265