Molecule SMILES: COC=Nc1cc[nH]n1
Rotational constants A, B, C (GHz): 6.63119, 0.7613, 0.69211
Dipole moment mu (Debye): 2.8125
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1579.3284
Zero-point vibrational energy (Hartree): 0.12517
Internal energy at 0 K (Hartree): -434.079978
Internal energy at 298.15 K (Hartree): -434.071378
Enthalpy at 298.15 K (Hartree): -434.070434
Free energy at 298.15 K (Hartree): -434.114514
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1586.370989905
Atomization energy at 298.15 K (kcal/mol): -1595.194393954
Atomization enthalpy at 298.15 K (kcal/mol): -1604.084313957
Atomization free energy at 298.15 K (kcal/mol): -1477.919864453