Molecule SMILES: COCc1ccc([nH]1)N
Rotational constants A, B, C (GHz): 4.06111, 0.86977, 0.73847
Dipole moment mu (Debye): 1.0462
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1550.5075
Zero-point vibrational energy (Hartree): 0.159796
Internal energy at 0 K (Hartree): -419.226234
Internal energy at 298.15 K (Hartree): -419.216677
Enthalpy at 298.15 K (Hartree): -419.215733
Free energy at 298.15 K (Hartree): -419.261429
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -1826.409497639
Atomization energy at 298.15 K (kcal/mol): -1837.2986613161
Atomization enthalpy at 298.15 K (kcal/mol): -1847.967569334
Atomization free energy at 298.15 K (kcal/mol): -1698.6235648791