Molecule SMILES: CCCc1cc(co1)C
Rotational constants A, B, C (GHz): 5.40846, 0.73928, 0.6893
Dipole moment mu (Debye): 0.5769
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1732.0586
Zero-point vibrational energy (Hartree): 0.182114
Internal energy at 0 K (Hartree): -387.138835
Internal energy at 298.15 K (Hartree): -387.129183
Enthalpy at 298.15 K (Hartree): -387.128239
Free energy at 298.15 K (Hartree): -387.174072
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -2068.774181236
Atomization energy at 298.15 K (kcal/mol): -2081.3820920641
Atomization enthalpy at 298.15 K (kcal/mol): -2093.236992092
Atomization free energy at 298.15 K (kcal/mol): -1928.2598559201