Molecule SMILES: CCC(C)(O)C1CCO1
Rotational constants A, B, C (GHz): 2.99294, 1.11661, 0.99575
Dipole moment mu (Debye): 1.5884
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1332.892
Zero-point vibrational energy (Hartree): 0.204265
Internal energy at 0 K (Hartree): -425.419155
Internal energy at 298.15 K (Hartree): -425.409015
Enthalpy at 298.15 K (Hartree): -425.40807
Free energy at 298.15 K (Hartree): -425.453911
Heat capacity at 298.15 K (cal/mol K): 38.146
Atomization energy at 0 K (kcal/mol): -2107.6590314391
Atomization energy at 298.15 K (kcal/mol): -2121.737195854
Atomization enthalpy at 298.15 K (kcal/mol): -2134.7774603831
Atomization free energy at 298.15 K (kcal/mol): -1953.21588885