Molecule SMILES: CN=COc1ccc[nH]1
Rotational constants A, B, C (GHz): 6.29404, 0.76458, 0.70241
Dipole moment mu (Debye): 1.834
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1594.7669
Zero-point vibrational energy (Hartree): 0.13614
Internal energy at 0 K (Hartree): -418.031849
Internal energy at 298.15 K (Hartree): -418.023215
Enthalpy at 298.15 K (Hartree): -418.022271
Free energy at 298.15 K (Hartree): -418.065957
Heat capacity at 298.15 K (cal/mol K): 31.389
Atomization energy at 0 K (kcal/mol): -1704.7737805881
Atomization energy at 298.15 K (kcal/mol): -1714.465029584
Atomization enthalpy at 298.15 K (kcal/mol): -1723.947945592
Atomization free energy at 298.15 K (kcal/mol): -1589.676707317