Molecule SMILES: CN=COc1cc[nH]c1
Rotational constants A, B, C (GHz): 6.13276, 0.76113, 0.6984
Dipole moment mu (Debye): 4.3875
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1598.9611
Zero-point vibrational energy (Hartree): 0.136186
Internal energy at 0 K (Hartree): -418.029262
Internal energy at 298.15 K (Hartree): -418.020638
Enthalpy at 298.15 K (Hartree): -418.019694
Free energy at 298.15 K (Hartree): -418.06337
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1703.1504148051
Atomization energy at 298.15 K (kcal/mol): -1712.847938891
Atomization enthalpy at 298.15 K (kcal/mol): -1722.330854899
Atomization free energy at 298.15 K (kcal/mol): -1588.053341534