Molecule SMILES: COCc1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 6.60945, 0.77986, 0.70884
Dipole moment mu (Debye): 2.8176
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1581.1864
Zero-point vibrational energy (Hartree): 0.148817
Internal energy at 0 K (Hartree): -435.273743
Internal energy at 298.15 K (Hartree): -435.264539
Enthalpy at 298.15 K (Hartree): -435.263594
Free energy at 298.15 K (Hartree): -435.308392
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1707.6176513761
Atomization energy at 298.15 K (kcal/mol): -1717.8391454771
Atomization enthalpy at 298.15 K (kcal/mol): -1727.914429981
Atomization free energy at 298.15 K (kcal/mol): -1585.8664726691