Molecule SMILES: COCc1c(cc[nH]1)N
Rotational constants A, B, C (GHz): 3.12651, 1.04859, 0.80935
Dipole moment mu (Debye): 1.5704
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.1735
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1425.0669
Zero-point vibrational energy (Hartree): 0.15978
Internal energy at 0 K (Hartree): -419.223019
Internal energy at 298.15 K (Hartree): -419.213467
Enthalpy at 298.15 K (Hartree): -419.212523
Free energy at 298.15 K (Hartree): -419.258129
Heat capacity at 298.15 K (cal/mol K): 34.512
Atomization energy at 0 K (kcal/mol): -1824.3920562041
Atomization energy at 298.15 K (kcal/mol): -1835.284357426
Atomization enthalpy at 298.15 K (kcal/mol): -1845.953265444
Atomization free energy at 298.15 K (kcal/mol): -1696.552785179