Molecule SMILES: CCCc1cc(oc1)C
Rotational constants A, B, C (GHz): 4.72478, 0.74809, 0.68005
Dipole moment mu (Debye): 0.6491
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1735.7892
Zero-point vibrational energy (Hartree): 0.182001
Internal energy at 0 K (Hartree): -387.138519
Internal energy at 298.15 K (Hartree): -387.128836
Enthalpy at 298.15 K (Hartree): -387.127891
Free energy at 298.15 K (Hartree): -387.173868
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -2068.575888392
Atomization energy at 298.15 K (kcal/mol): -2081.164346441
Atomization enthalpy at 298.15 K (kcal/mol): -2093.01861896
Atomization free energy at 298.15 K (kcal/mol): -1928.1318440841