Molecule SMILES: CN=COc1cc[nH]n1
Rotational constants A, B, C (GHz): 6.60922, 0.78438, 0.70754
Dipole moment mu (Debye): 3.9307
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1554.7525
Zero-point vibrational energy (Hartree): 0.124957
Internal energy at 0 K (Hartree): -434.078323
Internal energy at 298.15 K (Hartree): -434.069877
Enthalpy at 298.15 K (Hartree): -434.068933
Free energy at 298.15 K (Hartree): -434.112526
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1585.33246251
Atomization energy at 298.15 K (kcal/mol): -1594.252502945
Atomization enthalpy at 298.15 K (kcal/mol): -1603.142422948
Atomization free energy at 298.15 K (kcal/mol): -1476.672376561