Molecule SMILES: CCC12COC1C2C
Rotational constants A, B, C (GHz): 3.05956, 1.66243, 1.37591
Dipole moment mu (Debye): 1.8099
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1014.0643
Zero-point vibrational energy (Hartree): 0.176291
Internal energy at 0 K (Hartree): -348.967883
Internal energy at 298.15 K (Hartree): -348.959392
Enthalpy at 298.15 K (Hartree): -348.958448
Free energy at 298.15 K (Hartree): -349.000784
Heat capacity at 298.15 K (cal/mol K): 31.716
Atomization energy at 0 K (kcal/mol): -1865.348313616
Atomization energy at 298.15 K (kcal/mol): -1877.79558214
Atomization enthalpy at 298.15 K (kcal/mol): -1889.058113672
Atomization free energy at 298.15 K (kcal/mol): -1732.4952456811