Molecule SMILES: CC(O)C1=CC=CN1C
Rotational constants A, B, C (GHz): 2.55926, 1.43002, 1.00597
Dipole moment mu (Debye): 0.7157
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1221.3958
Zero-point vibrational energy (Hartree): 0.171333
Internal energy at 0 K (Hartree): -403.186038
Internal energy at 298.15 K (Hartree): -403.17676
Enthalpy at 298.15 K (Hartree): -403.175816
Free energy at 298.15 K (Hartree): -403.219888
Heat capacity at 298.15 K (cal/mol K): 34.929
Atomization energy at 0 K (kcal/mol): -1949.7903172191
Atomization energy at 298.15 K (kcal/mol): -1961.74373616
Atomization enthalpy at 298.15 K (kcal/mol): -1973.005640183
Atomization free energy at 298.15 K (kcal/mol): -1814.7830108871