Molecule SMILES: CC1COCC(C)C=C1
Rotational constants A, B, C (GHz): 2.24344, 1.44607, 1.2048
Dipole moment mu (Debye): 0.9741
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1201.2198
Zero-point vibrational energy (Hartree): 0.206849
Internal energy at 0 K (Hartree): -388.298211
Internal energy at 298.15 K (Hartree): -388.288981
Enthalpy at 298.15 K (Hartree): -388.288037
Free energy at 298.15 K (Hartree): -388.331863
Heat capacity at 298.15 K (cal/mol K): 35.669
Atomization energy at 0 K (kcal/mol): -2168.441435706
Atomization energy at 298.15 K (kcal/mol): -2183.09126082
Atomization enthalpy at 298.15 K (kcal/mol): -2196.132152858
Atomization free energy at 298.15 K (kcal/mol): -2013.561546853