Molecule SMILES: CC1C2CC1(CCO)C2
Rotational constants A, B, C (GHz): 3.03024, 0.95448, 0.84081
Dipole moment mu (Debye): 1.1661
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 1478.5629
Zero-point vibrational energy (Hartree): 0.205634
Internal energy at 0 K (Hartree): -388.24049
Internal energy at 298.15 K (Hartree): -388.230953
Enthalpy at 298.15 K (Hartree): -388.230009
Free energy at 298.15 K (Hartree): -388.275169
Heat capacity at 298.15 K (cal/mol K): 36.173
Atomization energy at 0 K (kcal/mol): -2132.2209887171
Atomization energy at 298.15 K (kcal/mol): -2146.6781685681
Atomization enthalpy at 298.15 K (kcal/mol): -2159.719060606
Atomization free energy at 298.15 K (kcal/mol): -1977.9855516071