Molecule SMILES: CC12CC1(O)CC21CC1
Rotational constants A, B, C (GHz): 2.67888, 1.42133, 1.20951
Dipole moment mu (Debye): 1.0418
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1138.8191
Zero-point vibrational energy (Hartree): 0.181112
Internal energy at 0 K (Hartree): -387.048879
Internal energy at 298.15 K (Hartree): -387.039843
Enthalpy at 298.15 K (Hartree): -387.038899
Free energy at 298.15 K (Hartree): -387.081912
Heat capacity at 298.15 K (cal/mol K): 35.627
Atomization energy at 0 K (kcal/mol): -2012.325981632
Atomization energy at 298.15 K (kcal/mol): -2025.3204380041
Atomization enthalpy at 298.15 K (kcal/mol): -2037.175338032
Atomization free energy at 298.15 K (kcal/mol): -1870.42862648