Molecule SMILES: COCc1cc(c[nH]1)N
Rotational constants A, B, C (GHz): 6.11349, 0.76777, 0.6993
Dipole moment mu (Debye): 1.4093
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1621.831
Zero-point vibrational energy (Hartree): 0.159828
Internal energy at 0 K (Hartree): -419.223371
Internal energy at 298.15 K (Hartree): -419.213838
Enthalpy at 298.15 K (Hartree): -419.212894
Free energy at 298.15 K (Hartree): -419.258236
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -1824.6129393721
Atomization energy at 298.15 K (kcal/mol): -1835.5171632651
Atomization enthalpy at 298.15 K (kcal/mol): -1846.186071283
Atomization free energy at 298.15 K (kcal/mol): -1696.6199286421