Molecule SMILES: COC1CC(C)=C(C)C1
Rotational constants A, B, C (GHz): 3.04555, 1.00791, 0.7888
Dipole moment mu (Debye): 1.0396
Isotropic polarizability alpha (Bohr^3): 90.27
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1530.589
Zero-point vibrational energy (Hartree): 0.204156
Internal energy at 0 K (Hartree): -388.310938
Internal energy at 298.15 K (Hartree): -388.300616
Enthalpy at 298.15 K (Hartree): -388.299671
Free energy at 298.15 K (Hartree): -388.346384
Heat capacity at 298.15 K (cal/mol K): 37.7
Atomization energy at 0 K (kcal/mol): -2176.4277427491
Atomization energy at 298.15 K (kcal/mol): -2190.3923280351
Atomization enthalpy at 298.15 K (kcal/mol): -2203.432592564
Atomization free energy at 298.15 K (kcal/mol): -2022.673605042