Molecule SMILES: COCC1=CC(C)CC1
Rotational constants A, B, C (GHz): 3.53282, 0.81942, 0.69323
Dipole moment mu (Debye): 1.1299
Isotropic polarizability alpha (Bohr^3): 90.22
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1716.8921
Zero-point vibrational energy (Hartree): 0.205075
Internal energy at 0 K (Hartree): -388.300669
Internal energy at 298.15 K (Hartree): -388.290623
Enthalpy at 298.15 K (Hartree): -388.289679
Free energy at 298.15 K (Hartree): -388.336226
Heat capacity at 298.15 K (cal/mol K): 36.5
Atomization energy at 0 K (kcal/mol): -2169.9838528281
Atomization energy at 298.15 K (kcal/mol): -2184.1216305981
Atomization enthalpy at 298.15 K (kcal/mol): -2197.162522636
Atomization free energy at 298.15 K (kcal/mol): -2016.2993686201