Molecule SMILES: CCCC1=CC(C)OC1
Rotational constants A, B, C (GHz): 4.78253, 0.72277, 0.66828
Dipole moment mu (Debye): 1.7395
Isotropic polarizability alpha (Bohr^3): 90.17
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1793.6048
Zero-point vibrational energy (Hartree): 0.204781
Internal energy at 0 K (Hartree): -388.310106
Internal energy at 298.15 K (Hartree): -388.299951
Enthalpy at 298.15 K (Hartree): -388.299007
Free energy at 298.15 K (Hartree): -388.346133
Heat capacity at 298.15 K (cal/mol K): 36.789
Atomization energy at 0 K (kcal/mol): -2175.9056552611
Atomization energy at 298.15 K (kcal/mol): -2189.9750345501
Atomization enthalpy at 298.15 K (kcal/mol): -2203.015926588
Atomization free energy at 298.15 K (kcal/mol): -2022.5161002831