Molecule SMILES: CCC12CC(C1)CC2O
Rotational constants A, B, C (GHz): 2.34875, 1.53893, 1.21873
Dipole moment mu (Debye): 1.1868
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1159.9345
Zero-point vibrational energy (Hartree): 0.20696
Internal energy at 0 K (Hartree): -388.288948
Internal energy at 298.15 K (Hartree): -388.280064
Enthalpy at 298.15 K (Hartree): -388.27912
Free energy at 298.15 K (Hartree): -388.32223
Heat capacity at 298.15 K (cal/mol K): 35.279
Atomization energy at 0 K (kcal/mol): -2162.6288198391
Atomization energy at 298.15 K (kcal/mol): -2177.4957630671
Atomization enthalpy at 298.15 K (kcal/mol): -2190.536655105
Atomization free energy at 298.15 K (kcal/mol): -2007.5167526561