Molecule SMILES: COCc1ccc(o1)N
Rotational constants A, B, C (GHz): 4.24422, 0.86657, 0.75574
Dipole moment mu (Debye): 0.7197
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1520.5996
Zero-point vibrational energy (Hartree): 0.147185
Internal energy at 0 K (Hartree): -439.098727
Internal energy at 298.15 K (Hartree): -439.089496
Enthalpy at 298.15 K (Hartree): -439.088552
Free energy at 298.15 K (Hartree): -439.133473
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1758.6686460711
Atomization energy at 298.15 K (kcal/mol): -1768.873824938
Atomization enthalpy at 298.15 K (kcal/mol): -1778.949736951
Atomization free energy at 298.15 K (kcal/mol): -1637.3385259031