Molecule SMILES: COCC1(C)CC=CC1
Rotational constants A, B, C (GHz): 2.73403, 1.08417, 0.98852
Dipole moment mu (Debye): 0.9203
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1363.3484
Zero-point vibrational energy (Hartree): 0.205138
Internal energy at 0 K (Hartree): -388.297453
Internal energy at 298.15 K (Hartree): -388.287721
Enthalpy at 298.15 K (Hartree): -388.286777
Free energy at 298.15 K (Hartree): -388.332106
Heat capacity at 298.15 K (cal/mol K): 36.539
Atomization energy at 0 K (kcal/mol): -2167.9657838841
Atomization energy at 298.15 K (kcal/mol): -2182.30059948
Atomization enthalpy at 298.15 K (kcal/mol): -2195.341491518
Atomization free energy at 298.15 K (kcal/mol): -2013.71403154