Molecule SMILES: CC(C=O)C1=CC=CN1
Rotational constants A, B, C (GHz): 2.89251, 1.34157, 0.94685
Dipole moment mu (Debye): 1.8446
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1219.9892
Zero-point vibrational energy (Hartree): 0.148021
Internal energy at 0 K (Hartree): -401.999925
Internal energy at 298.15 K (Hartree): -401.99138
Enthalpy at 298.15 K (Hartree): -401.990436
Free energy at 298.15 K (Hartree): -402.034208
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1833.3453546161
Atomization energy at 298.15 K (kcal/mol): -1843.981632166
Atomization enthalpy at 298.15 K (kcal/mol): -1854.057544179
Atomization free energy at 298.15 K (kcal/mol): -1711.980721453