Molecule SMILES: CCC12CC1OCCC2
Rotational constants A, B, C (GHz): 3.01092, 1.22946, 1.03548
Dipole moment mu (Debye): 1.4494
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1272.0389
Zero-point vibrational energy (Hartree): 0.207101
Internal energy at 0 K (Hartree): -388.289492
Internal energy at 298.15 K (Hartree): -388.280663
Enthalpy at 298.15 K (Hartree): -388.279719
Free energy at 298.15 K (Hartree): -388.322695
Heat capacity at 298.15 K (cal/mol K): 34.843
Atomization energy at 0 K (kcal/mol): -2162.970184735
Atomization energy at 298.15 K (kcal/mol): -2177.8716409581
Atomization enthalpy at 298.15 K (kcal/mol): -2190.912532996
Atomization free energy at 298.15 K (kcal/mol): -2007.8085443411