Molecule SMILES: CC(=O)C1CCC1(C)O
Rotational constants A, B, C (GHz): 2.28243, 1.36452, 1.14816
Dipole moment mu (Debye): 2.3871
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1196.6156
Zero-point vibrational energy (Hartree): 0.179454
Internal energy at 0 K (Hartree): -424.245072
Internal energy at 298.15 K (Hartree): -424.234957
Enthalpy at 298.15 K (Hartree): -424.234013
Free energy at 298.15 K (Hartree): -424.280093
Heat capacity at 298.15 K (cal/mol K): 37.485
Atomization energy at 0 K (kcal/mol): -1998.7630021061
Atomization energy at 298.15 K (kcal/mol): -2011.079748758
Atomization enthalpy at 298.15 K (kcal/mol): -2022.934648786
Atomization free energy at 298.15 K (kcal/mol): -1857.8571111741