Molecule SMILES: CC1C2OCC3C2C13C
Rotational constants A, B, C (GHz): 2.39297, 1.82938, 1.4113
Dipole moment mu (Debye): 1.7098
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1033.3197
Zero-point vibrational energy (Hartree): 0.183331
Internal energy at 0 K (Hartree): -387.07255
Internal energy at 298.15 K (Hartree): -387.064321
Enthalpy at 298.15 K (Hartree): -387.063377
Free energy at 298.15 K (Hartree): -387.104821
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -2027.179747171
Atomization energy at 298.15 K (kcal/mol): -2040.680603306
Atomization enthalpy at 298.15 K (kcal/mol): -2052.535503334
Atomization free energy at 298.15 K (kcal/mol): -1884.804230161