Molecule SMILES: CCC1CC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.51008, 1.16215, 0.97341
Dipole moment mu (Debye): 2.2842
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1324.2151
Zero-point vibrational energy (Hartree): 0.17918
Internal energy at 0 K (Hartree): -424.241813
Internal energy at 298.15 K (Hartree): -424.231405
Enthalpy at 298.15 K (Hartree): -424.230461
Free energy at 298.15 K (Hartree): -424.277303
Heat capacity at 298.15 K (cal/mol K): 37.872
Atomization energy at 0 K (kcal/mol): -1996.717950275
Atomization energy at 298.15 K (kcal/mol): -2008.8508367901
Atomization enthalpy at 298.15 K (kcal/mol): -2020.705736818
Atomization free energy at 298.15 K (kcal/mol): -1856.1063610641