Molecule SMILES: C1CC2(C1)C=CCO2
Rotational constants A, B, C (GHz): 4.67327, 1.64824, 1.52436
Dipole moment mu (Debye): 1.2983
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 901.6138
Zero-point vibrational energy (Hartree): 0.154826
Internal energy at 0 K (Hartree): -347.799918
Internal energy at 298.15 K (Hartree): -347.79291
Enthalpy at 298.15 K (Hartree): -347.791966
Free energy at 298.15 K (Hartree): -347.831108
Heat capacity at 298.15 K (cal/mol K): 27.409
Atomization energy at 0 K (kcal/mol): -1760.291384345
Atomization energy at 298.15 K (kcal/mol): -1771.8921432281
Atomization enthalpy at 298.15 K (kcal/mol): -1781.96868275
Atomization free energy at 298.15 K (kcal/mol): -1639.735610283