Molecule SMILES: CC1C2CC2CC11CO1
Rotational constants A, B, C (GHz): 2.47029, 1.7023, 1.25246
Dipole moment mu (Debye): 1.7241
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1078.401
Zero-point vibrational energy (Hartree): 0.183577
Internal energy at 0 K (Hartree): -387.075241
Internal energy at 298.15 K (Hartree): -387.067198
Enthalpy at 298.15 K (Hartree): -387.066254
Free energy at 298.15 K (Hartree): -387.107448
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -2028.8683738901
Atomization energy at 298.15 K (kcal/mol): -2042.4859466991
Atomization enthalpy at 298.15 K (kcal/mol): -2054.340846727
Atomization free energy at 298.15 K (kcal/mol): -1886.452696304