Molecule SMILES: CC1(CC2(C1)CCC2)O
Rotational constants A, B, C (GHz): 3.50997, 1.07296, 0.97964
Dipole moment mu (Debye): 1.3226
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1324.6439
Zero-point vibrational energy (Hartree): 0.204735
Internal energy at 0 K (Hartree): -388.276404
Internal energy at 298.15 K (Hartree): -388.267109
Enthalpy at 298.15 K (Hartree): -388.266165
Free energy at 298.15 K (Hartree): -388.310054
Heat capacity at 298.15 K (cal/mol K): 36.811
Atomization energy at 0 K (kcal/mol): -2154.7573469431
Atomization energy at 298.15 K (kcal/mol): -2169.366383972
Atomization enthalpy at 298.15 K (kcal/mol): -2182.40727601
Atomization free energy at 298.15 K (kcal/mol): -1999.876203072