Molecule SMILES: COC=Nc1cc[nH]c1
Rotational constants A, B, C (GHz): 6.36552, 0.73282, 0.67577
Dipole moment mu (Debye): 3.8694
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1636.1124
Zero-point vibrational energy (Hartree): 0.136264
Internal energy at 0 K (Hartree): -418.031246
Internal energy at 298.15 K (Hartree): -418.022418
Enthalpy at 298.15 K (Hartree): -418.021474
Free energy at 298.15 K (Hartree): -418.065782
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1704.3953926611
Atomization energy at 298.15 K (kcal/mol): -1713.9649049111
Atomization enthalpy at 298.15 K (kcal/mol): -1723.447820919
Atomization free energy at 298.15 K (kcal/mol): -1589.5668932421