Molecule SMILES: CC1CC(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.96766, 1.63823, 1.43137
Dipole moment mu (Debye): 2.5722
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1014.4257
Zero-point vibrational energy (Hartree): 0.174672
Internal energy at 0 K (Hartree): -349.029823
Internal energy at 298.15 K (Hartree): -349.020543
Enthalpy at 298.15 K (Hartree): -349.019599
Free energy at 298.15 K (Hartree): -349.063411
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -1904.2162210761
Atomization energy at 298.15 K (kcal/mol): -1916.168384999
Atomization enthalpy at 298.15 K (kcal/mol): -1927.430916531
Atomization free energy at 298.15 K (kcal/mol): -1771.794251824