Molecule SMILES: COCC1CC=C(C)C1
Rotational constants A, B, C (GHz): 3.8049, 0.80281, 0.76014
Dipole moment mu (Debye): 1.0663
Isotropic polarizability alpha (Bohr^3): 89.07
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1639.4531
Zero-point vibrational energy (Hartree): 0.20518
Internal energy at 0 K (Hartree): -388.303389
Internal energy at 298.15 K (Hartree): -388.293424
Enthalpy at 298.15 K (Hartree): -388.292479
Free energy at 298.15 K (Hartree): -388.338825
Heat capacity at 298.15 K (cal/mol K): 36.411
Atomization energy at 0 K (kcal/mol): -2171.690677308
Atomization energy at 298.15 K (kcal/mol): -2185.879283307
Atomization enthalpy at 298.15 K (kcal/mol): -2198.919547836
Atomization free energy at 298.15 K (kcal/mol): -2017.930264511