Molecule SMILES: CCC12CC1OCC2C
Rotational constants A, B, C (GHz): 2.40011, 1.44413, 1.08705
Dipole moment mu (Debye): 1.4974
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1228.9181
Zero-point vibrational energy (Hartree): 0.205866
Internal energy at 0 K (Hartree): -388.288358
Internal energy at 298.15 K (Hartree): -388.279026
Enthalpy at 298.15 K (Hartree): -388.278082
Free energy at 298.15 K (Hartree): -388.322302
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -2162.2585895291
Atomization energy at 298.15 K (kcal/mol): -2176.8444087251
Atomization enthalpy at 298.15 K (kcal/mol): -2189.885300763
Atomization free energy at 298.15 K (kcal/mol): -2007.561933304