Molecule SMILES: CC(C)(O)C1CCCO1
Rotational constants A, B, C (GHz): 2.886, 1.20807, 1.0558
Dipole moment mu (Debye): 1.9003
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1273.7188
Zero-point vibrational energy (Hartree): 0.205174
Internal energy at 0 K (Hartree): -425.447112
Internal energy at 298.15 K (Hartree): -425.437306
Enthalpy at 298.15 K (Hartree): -425.436362
Free energy at 298.15 K (Hartree): -425.481645
Heat capacity at 298.15 K (cal/mol K): 37.453
Atomization energy at 0 K (kcal/mol): -2125.2023005521
Atomization energy at 298.15 K (kcal/mol): -2139.490052973
Atomization enthalpy at 298.15 K (kcal/mol): -2152.530945011
Atomization free energy at 298.15 K (kcal/mol): -1970.619223456