Molecule SMILES: CC1C2OCCC12C
Rotational constants A, B, C (GHz): 2.46258, 2.31059, 1.67211
Dipole moment mu (Debye): 1.4895
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 904.6027
Zero-point vibrational energy (Hartree): 0.177454
Internal energy at 0 K (Hartree): -349.000023
Internal energy at 298.15 K (Hartree): -348.991955
Enthalpy at 298.15 K (Hartree): -348.991011
Free energy at 298.15 K (Hartree): -349.031969
Heat capacity at 298.15 K (cal/mol K): 30.936
Atomization energy at 0 K (kcal/mol): -1885.516452876
Atomization energy at 298.15 K (kcal/mol): -1898.2291577071
Atomization enthalpy at 298.15 K (kcal/mol): -1909.491689239
Atomization free energy at 298.15 K (kcal/mol): -1752.064113846