Molecule SMILES: CCC12CC1COCC2
Rotational constants A, B, C (GHz): 3.05359, 1.20442, 1.02394
Dipole moment mu (Debye): 1.2394
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1280.9777
Zero-point vibrational energy (Hartree): 0.207478
Internal energy at 0 K (Hartree): -388.289112
Internal energy at 298.15 K (Hartree): -388.280327
Enthalpy at 298.15 K (Hartree): -388.279383
Free energy at 298.15 K (Hartree): -388.322322
Heat capacity at 298.15 K (cal/mol K): 34.592
Atomization energy at 0 K (kcal/mol): -2162.7317313151
Atomization energy at 298.15 K (kcal/mol): -2177.6607979341
Atomization enthalpy at 298.15 K (kcal/mol): -2190.701689972
Atomization free energy at 298.15 K (kcal/mol): -2007.5744834841