Molecule SMILES: COC(=O)CCC(C)O
Rotational constants A, B, C (GHz): 4.6276, 0.61572, 0.58624
Dipole moment mu (Debye): 0.5829
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1954.9018
Zero-point vibrational energy (Hartree): 0.179498
Internal energy at 0 K (Hartree): -461.40304
Internal energy at 298.15 K (Hartree): -461.39202
Enthalpy at 298.15 K (Hartree): -461.391076
Free energy at 298.15 K (Hartree): -461.440711
Heat capacity at 298.15 K (cal/mol K): 38.198
Atomization energy at 0 K (kcal/mol): -1961.2134910551
Atomization energy at 298.15 K (kcal/mol): -1972.961714553
Atomization enthalpy at 298.15 K (kcal/mol): -1984.816614581
Atomization free energy at 298.15 K (kcal/mol): -1821.714475301