Molecule SMILES: CN=COc1ccn[nH]1
Rotational constants A, B, C (GHz): 4.68255, 1.00185, 0.82952
Dipole moment mu (Debye): 3.6855
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1347.1907
Zero-point vibrational energy (Hartree): 0.125664
Internal energy at 0 K (Hartree): -434.079505
Internal energy at 298.15 K (Hartree): -434.071447
Enthalpy at 298.15 K (Hartree): -434.070503
Free energy at 298.15 K (Hartree): -434.112659
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1586.074178148
Atomization energy at 298.15 K (kcal/mol): -1595.237692075
Atomization enthalpy at 298.15 K (kcal/mol): -1604.127612078
Atomization free energy at 298.15 K (kcal/mol): -1476.755835258