Molecule SMILES: CC1OC23CCC2C1C3
Rotational constants A, B, C (GHz): 3.38077, 1.48573, 1.39366
Dipole moment mu (Debye): 1.3614
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1045.068
Zero-point vibrational energy (Hartree): 0.183886
Internal energy at 0 K (Hartree): -387.007967
Internal energy at 298.15 K (Hartree): -387.000552
Enthalpy at 298.15 K (Hartree): -386.999608
Free energy at 298.15 K (Hartree): -387.039202
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1986.6533334241
Atomization energy at 298.15 K (kcal/mol): -2000.6649818851
Atomization enthalpy at 298.15 K (kcal/mol): -2012.519881913
Atomization free energy at 298.15 K (kcal/mol): -1843.62771709