Molecule SMILES: C1CC(C1)(CC2CC2)O
Rotational constants A, B, C (GHz): 2.95344, 1.03036, 0.93398
Dipole moment mu (Debye): 1.2929
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1395.8387
Zero-point vibrational energy (Hartree): 0.205366
Internal energy at 0 K (Hartree): -388.268541
Internal energy at 298.15 K (Hartree): -388.259155
Enthalpy at 298.15 K (Hartree): -388.258211
Free energy at 298.15 K (Hartree): -388.302835
Heat capacity at 298.15 K (cal/mol K): 36.516
Atomization energy at 0 K (kcal/mol): -2149.8232436761
Atomization energy at 298.15 K (kcal/mol): -2164.3751773861
Atomization enthalpy at 298.15 K (kcal/mol): -2177.416069424
Atomization free energy at 298.15 K (kcal/mol): -1995.346215601