Molecule SMILES: CCC1(O)CC2(C)CC12
Rotational constants A, B, C (GHz): 3.1888, 1.09979, 1.02876
Dipole moment mu (Debye): 1.1669
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1325.359
Zero-point vibrational energy (Hartree): 0.203849
Internal energy at 0 K (Hartree): -388.272681
Internal energy at 298.15 K (Hartree): -388.262814
Enthalpy at 298.15 K (Hartree): -388.26187
Free energy at 298.15 K (Hartree): -388.306743
Heat capacity at 298.15 K (cal/mol K): 38.325
Atomization energy at 0 K (kcal/mol): -2152.421130936
Atomization energy at 298.15 K (kcal/mol): -2166.671232817
Atomization enthalpy at 298.15 K (kcal/mol): -2179.712124855
Atomization free energy at 298.15 K (kcal/mol): -1997.798520773