Molecule SMILES: OC12CC3C=CC1(O)C23
Rotational constants A, B, C (GHz): 2.63398, 2.03355, 1.39767
Dipole moment mu (Debye): 1.2733
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 926.6289
Zero-point vibrational energy (Hartree): 0.136227
Internal energy at 0 K (Hartree): -421.784456
Internal energy at 298.15 K (Hartree): -421.777238
Enthalpy at 298.15 K (Hartree): -421.776293
Free energy at 298.15 K (Hartree): -421.815375
Heat capacity at 298.15 K (cal/mol K): 30.311
Atomization energy at 0 K (kcal/mol): -1710.40755639
Atomization energy at 298.15 K (kcal/mol): -1720.987985639
Atomization enthalpy at 298.15 K (kcal/mol): -1730.470274138
Atomization free energy at 298.15 K (kcal/mol): -1593.6695470841