Molecule SMILES: CC12CC1C1CC1OC2
Rotational constants A, B, C (GHz): 3.13009, 1.51056, 1.25893
Dipole moment mu (Debye): 1.3931
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1081.8774
Zero-point vibrational energy (Hartree): 0.184175
Internal energy at 0 K (Hartree): -387.069993
Internal energy at 298.15 K (Hartree): -387.062182
Enthalpy at 298.15 K (Hartree): -387.061238
Free energy at 298.15 K (Hartree): -387.101626
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -2025.5752066581
Atomization energy at 298.15 K (kcal/mol): -2039.3383615551
Atomization enthalpy at 298.15 K (kcal/mol): -2051.193261583
Atomization free energy at 298.15 K (kcal/mol): -1882.7993389061