Molecule SMILES: CC12CCC1C1(O)CC21
Rotational constants A, B, C (GHz): 2.56863, 1.53142, 1.346
Dipole moment mu (Debye): 1.1101
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1080.3377
Zero-point vibrational energy (Hartree): 0.182067
Internal energy at 0 K (Hartree): -387.039691
Internal energy at 298.15 K (Hartree): -387.031297
Enthalpy at 298.15 K (Hartree): -387.030353
Free energy at 298.15 K (Hartree): -387.071837
Heat capacity at 298.15 K (cal/mol K): 34.271
Atomization energy at 0 K (kcal/mol): -2006.5604289401
Atomization energy at 298.15 K (kcal/mol): -2019.9577460901
Atomization enthalpy at 298.15 K (kcal/mol): -2031.812646118
Atomization free energy at 298.15 K (kcal/mol): -1864.1064733051