Molecule SMILES: CC1(C2CC2)C2CC1O2
Rotational constants A, B, C (GHz): 3.30094, 1.29734, 1.13419
Dipole moment mu (Debye): 1.7687
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1165.7587
Zero-point vibrational energy (Hartree): 0.182331
Internal energy at 0 K (Hartree): -386.99982
Internal energy at 298.15 K (Hartree): -386.991534
Enthalpy at 298.15 K (Hartree): -386.99059
Free energy at 298.15 K (Hartree): -387.032821
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1981.5410176011
Atomization energy at 298.15 K (kcal/mol): -1995.0061057231
Atomization enthalpy at 298.15 K (kcal/mol): -2006.861005751
Atomization free energy at 298.15 K (kcal/mol): -1839.6235821611