Molecule SMILES: CCOc1cc(no1)C
Rotational constants A, B, C (GHz): 6.72398, 0.80241, 0.72663
Dipole moment mu (Debye): 2.2122
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1580.2363
Zero-point vibrational energy (Hartree): 0.146256
Internal energy at 0 K (Hartree): -439.090599
Internal energy at 298.15 K (Hartree): -439.081385
Enthalpy at 298.15 K (Hartree): -439.080441
Free energy at 298.15 K (Hartree): -439.125414
Heat capacity at 298.15 K (cal/mol K): 32.654
Atomization energy at 0 K (kcal/mol): -1753.5682529191
Atomization energy at 298.15 K (kcal/mol): -1763.7840994391
Atomization enthalpy at 298.15 K (kcal/mol): -1773.860011452
Atomization free energy at 298.15 K (kcal/mol): -1632.2814308721