Molecule SMILES: CC1CC23CC2(CC3)O1
Rotational constants A, B, C (GHz): 3.37937, 1.37298, 1.30895
Dipole moment mu (Debye): 1.3839
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1096.2305
Zero-point vibrational energy (Hartree): 0.183423
Internal energy at 0 K (Hartree): -387.056838
Internal energy at 298.15 K (Hartree): -387.048908
Enthalpy at 298.15 K (Hartree): -387.047964
Free energy at 298.15 K (Hartree): -387.088984
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -2017.3203257631
Atomization energy at 298.15 K (kcal/mol): -2031.0088070891
Atomization enthalpy at 298.15 K (kcal/mol): -2042.863707117
Atomization free energy at 298.15 K (kcal/mol): -1874.8663701281