Molecule SMILES: CC(O)CC1=CC=CN1
Rotational constants A, B, C (GHz): 4.25817, 0.94529, 0.80402
Dipole moment mu (Debye): 2.5239
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1443.6337
Zero-point vibrational energy (Hartree): 0.171986
Internal energy at 0 K (Hartree): -403.193453
Internal energy at 298.15 K (Hartree): -403.184544
Enthalpy at 298.15 K (Hartree): -403.1836
Free energy at 298.15 K (Hartree): -403.227171
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -1954.443296454
Atomization energy at 298.15 K (kcal/mol): -1966.6282662161
Atomization enthalpy at 298.15 K (kcal/mol): -1977.890170239
Atomization free energy at 298.15 K (kcal/mol): -1819.353158934