Molecule SMILES: C1CC2C3CCC2(C1)O3
Rotational constants A, B, C (GHz): 3.0172, 1.63144, 1.52687
Dipole moment mu (Debye): 1.8595
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 988.2309
Zero-point vibrational energy (Hartree): 0.186327
Internal energy at 0 K (Hartree): -387.05742
Internal energy at 298.15 K (Hartree): -387.050451
Enthalpy at 298.15 K (Hartree): -387.049507
Free energy at 298.15 K (Hartree): -387.088431
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -2017.685536001
Atomization energy at 298.15 K (kcal/mol): -2031.9770534761
Atomization enthalpy at 298.15 K (kcal/mol): -2043.831953504
Atomization free energy at 298.15 K (kcal/mol): -1874.5193576511