Molecule SMILES: CC(O)C1=CC(C)=CN1
Rotational constants A, B, C (GHz): 3.73113, 0.99816, 0.81609
Dipole moment mu (Debye): 0.6962
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1438.3554
Zero-point vibrational energy (Hartree): 0.170809
Internal energy at 0 K (Hartree): -403.195185
Internal energy at 298.15 K (Hartree): -403.18559
Enthalpy at 298.15 K (Hartree): -403.184646
Free energy at 298.15 K (Hartree): -403.229867
Heat capacity at 298.15 K (cal/mol K): 35.69
Atomization energy at 0 K (kcal/mol): -1955.530142042
Atomization energy at 298.15 K (kcal/mol): -1967.28464063
Atomization enthalpy at 298.15 K (kcal/mol): -1978.546544653
Atomization free energy at 298.15 K (kcal/mol): -1821.044923198