Molecule SMILES: CC1C2CC3CC3OC12
Rotational constants A, B, C (GHz): 2.99659, 1.42872, 1.33499
Dipole moment mu (Debye): 1.3002
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1081.9951
Zero-point vibrational energy (Hartree): 0.184264
Internal energy at 0 K (Hartree): -387.063683
Internal energy at 298.15 K (Hartree): -387.055788
Enthalpy at 298.15 K (Hartree): -387.054844
Free energy at 298.15 K (Hartree): -387.095838
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -2021.6156248681
Atomization energy at 298.15 K (kcal/mol): -2035.3260690091
Atomization enthalpy at 298.15 K (kcal/mol): -2047.180969037
Atomization free energy at 298.15 K (kcal/mol): -1879.1673168141