Molecule SMILES: CC12OC3CCC1C23C
Rotational constants A, B, C (GHz): 2.3127, 1.75747, 1.46339
Dipole moment mu (Debye): 1.6824
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1048.4087
Zero-point vibrational energy (Hartree): 0.182881
Internal energy at 0 K (Hartree): -387.078366
Internal energy at 298.15 K (Hartree): -387.069962
Enthalpy at 298.15 K (Hartree): -387.069018
Free energy at 298.15 K (Hartree): -387.110762
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -2030.8293395151
Atomization energy at 298.15 K (kcal/mol): -2044.220381575
Atomization enthalpy at 298.15 K (kcal/mol): -2056.075281603
Atomization free energy at 298.15 K (kcal/mol): -1888.53226113