Molecule SMILES: C1C2CC=CCC1O2
Rotational constants A, B, C (GHz): 2.94426, 2.65226, 1.80222
Dipole moment mu (Debye): 1.5339
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 794.3698
Zero-point vibrational energy (Hartree): 0.156672
Internal energy at 0 K (Hartree): -347.803174
Internal energy at 298.15 K (Hartree): -347.796788
Enthalpy at 298.15 K (Hartree): -347.795843
Free energy at 298.15 K (Hartree): -347.833309
Heat capacity at 298.15 K (cal/mol K): 26.122
Atomization energy at 0 K (kcal/mol): -1762.3345536491
Atomization energy at 298.15 K (kcal/mol): -1774.3256231301
Atomization enthalpy at 298.15 K (kcal/mol): -1784.401535143
Atomization free energy at 298.15 K (kcal/mol): -1641.116757592