Molecule SMILES: CC12OC3C1CCCC23
Rotational constants A, B, C (GHz): 2.70701, 1.52848, 1.50438
Dipole moment mu (Debye): 2.0998
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1036.885
Zero-point vibrational energy (Hartree): 0.18433
Internal energy at 0 K (Hartree): -387.052722
Internal energy at 298.15 K (Hartree): -387.045044
Enthalpy at 298.15 K (Hartree): -387.0441
Free energy at 298.15 K (Hartree): -387.084414
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -2014.7374987191
Atomization energy at 298.15 K (kcal/mol): -2028.584112313
Atomization enthalpy at 298.15 K (kcal/mol): -2040.439012341
Atomization free energy at 298.15 K (kcal/mol): -1871.998653998