Molecule SMILES: CC(CO)C1=CC=CN1
Rotational constants A, B, C (GHz): 3.66581, 0.9575, 0.84363
Dipole moment mu (Debye): 1.9225
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1406.3198
Zero-point vibrational energy (Hartree): 0.17157
Internal energy at 0 K (Hartree): -403.183641
Internal energy at 298.15 K (Hartree): -403.174253
Enthalpy at 298.15 K (Hartree): -403.173309
Free energy at 298.15 K (Hartree): -403.218608
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -1948.2861781461
Atomization energy at 298.15 K (kcal/mol): -1960.1705710971
Atomization enthalpy at 298.15 K (kcal/mol): -1971.43247512
Atomization free energy at 298.15 K (kcal/mol): -1813.979799367