Molecule SMILES: CC1(CO)C2CCCC12
Rotational constants A, B, C (GHz): 3.1919, 1.09929, 1.08123
Dipole moment mu (Debye): 1.2325
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1276.6974
Zero-point vibrational energy (Hartree): 0.206566
Internal energy at 0 K (Hartree): -388.289615
Internal energy at 298.15 K (Hartree): -388.280072
Enthalpy at 298.15 K (Hartree): -388.279128
Free energy at 298.15 K (Hartree): -388.323851
Heat capacity at 298.15 K (cal/mol K): 36.11
Atomization energy at 0 K (kcal/mol): -2163.0473683421
Atomization energy at 298.15 K (kcal/mol): -2177.500783139
Atomization enthalpy at 298.15 K (kcal/mol): -2190.541675177
Atomization free energy at 298.15 K (kcal/mol): -2008.533944745