Molecule SMILES: CC1C2CCCOC12
Rotational constants A, B, C (GHz): 3.0832, 1.95294, 1.67761
Dipole moment mu (Debye): 1.3781
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 895.8811
Zero-point vibrational energy (Hartree): 0.178666
Internal energy at 0 K (Hartree): -348.993795
Internal energy at 298.15 K (Hartree): -348.985891
Enthalpy at 298.15 K (Hartree): -348.984947
Free energy at 298.15 K (Hartree): -349.02732
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1881.608326824
Atomization energy at 298.15 K (kcal/mol): -1894.423943131
Atomization enthalpy at 298.15 K (kcal/mol): -1905.686474663
Atomization free energy at 298.15 K (kcal/mol): -1749.146824505