Molecule SMILES: Cc1ccn(c1O)C
Rotational constants A, B, C (GHz): 3.42363, 1.98199, 1.2756
Dipole moment mu (Debye): 0.9997
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 953.1466
Zero-point vibrational energy (Hartree): 0.141357
Internal energy at 0 K (Hartree): -363.898963
Internal energy at 298.15 K (Hartree): -363.890061
Enthalpy at 298.15 K (Hartree): -363.889116
Free energy at 298.15 K (Hartree): -363.932788
Heat capacity at 298.15 K (cal/mol K): 31.237
Atomization energy at 0 K (kcal/mol): -1673.838841906
Atomization energy at 298.15 K (kcal/mol): -1683.36191849
Atomization enthalpy at 298.15 K (kcal/mol): -1692.844834498
Atomization free energy at 298.15 K (kcal/mol): -1561.313928026