Molecule SMILES: CC12COC3CC3C1O2
Rotational constants A, B, C (GHz): 3.25349, 1.56634, 1.26999
Dipole moment mu (Debye): 2.5182
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1037.8217
Zero-point vibrational energy (Hartree): 0.159688
Internal energy at 0 K (Hartree): -422.999792
Internal energy at 298.15 K (Hartree): -422.992077
Enthalpy at 298.15 K (Hartree): -422.991133
Free energy at 298.15 K (Hartree): -423.031531
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1845.1902145001
Atomization energy at 298.15 K (kcal/mol): -1857.235877264
Atomization enthalpy at 298.15 K (kcal/mol): -1867.904785282
Atomization free energy at 298.15 K (kcal/mol): -1715.595800802