Molecule SMILES: COCc1ccn[nH]1
Rotational constants A, B, C (GHz): 6.9962, 1.15941, 1.01319
Dipole moment mu (Debye): 3.5653
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1134.5239
Zero-point vibrational energy (Hartree): 0.132136
Internal energy at 0 K (Hartree): -379.92877
Internal energy at 298.15 K (Hartree): -379.921045
Enthalpy at 298.15 K (Hartree): -379.920101
Free energy at 298.15 K (Hartree): -379.961847
Heat capacity at 298.15 K (cal/mol K): 27.06
Atomization energy at 0 K (kcal/mol): -1543.938831325
Atomization energy at 298.15 K (kcal/mol): -1553.311305749
Atomization enthalpy at 298.15 K (kcal/mol): -1562.201853261
Atomization free energy at 298.15 K (kcal/mol): -1437.32191468