Molecule SMILES: CC1(C)CC2CCC2O1
Rotational constants A, B, C (GHz): 2.95515, 1.33458, 1.31353
Dipole moment mu (Debye): 1.298
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1144.5744
Zero-point vibrational energy (Hartree): 0.206333
Internal energy at 0 K (Hartree): -388.30073
Internal energy at 298.15 K (Hartree): -388.292002
Enthalpy at 298.15 K (Hartree): -388.291058
Free energy at 298.15 K (Hartree): -388.333569
Heat capacity at 298.15 K (cal/mol K): 35.077
Atomization energy at 0 K (kcal/mol): -2170.0221308771
Atomization energy at 298.15 K (kcal/mol): -2184.9869655091
Atomization enthalpy at 298.15 K (kcal/mol): -2198.027857547
Atomization free energy at 298.15 K (kcal/mol): -2014.6320772071