Molecule SMILES: CC(C)C1C2CCC12O
Rotational constants A, B, C (GHz): 2.38074, 1.26071, 1.05038
Dipole moment mu (Debye): 1.3893
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1296.6506
Zero-point vibrational energy (Hartree): 0.204662
Internal energy at 0 K (Hartree): -388.266441
Internal energy at 298.15 K (Hartree): -388.256717
Enthalpy at 298.15 K (Hartree): -388.255772
Free energy at 298.15 K (Hartree): -388.300773
Heat capacity at 298.15 K (cal/mol K): 37.602
Atomization energy at 0 K (kcal/mol): -2148.5054747761
Atomization energy at 298.15 K (kcal/mol): -2162.8453104441
Atomization enthalpy at 298.15 K (kcal/mol): -2175.885574973
Atomization free energy at 298.15 K (kcal/mol): -1994.0522920431