Molecule SMILES: CCC1CC2C(OC)C12
Rotational constants A, B, C (GHz): 2.25507, 1.31401, 0.99482
Dipole moment mu (Debye): 1.0706
Isotropic polarizability alpha (Bohr^3): 85.94
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1326.7561
Zero-point vibrational energy (Hartree): 0.205175
Internal energy at 0 K (Hartree): -388.252268
Internal energy at 298.15 K (Hartree): -388.242614
Enthalpy at 298.15 K (Hartree): -388.24167
Free energy at 298.15 K (Hartree): -388.286838
Heat capacity at 298.15 K (cal/mol K): 36.122
Atomization energy at 0 K (kcal/mol): -2139.6117897191
Atomization energy at 298.15 K (kcal/mol): -2153.9955510171
Atomization enthalpy at 298.15 K (kcal/mol): -2167.036443055
Atomization free energy at 298.15 K (kcal/mol): -1985.3079541281