Molecule SMILES: CC(C)(O)C1CCO1
Rotational constants A, B, C (GHz): 3.41411, 1.61503, 1.44105
Dipole moment mu (Debye): 1.536
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 980.1591
Zero-point vibrational energy (Hartree): 0.17562
Internal energy at 0 K (Hartree): -386.132006
Internal energy at 298.15 K (Hartree): -386.123179
Enthalpy at 298.15 K (Hartree): -386.122235
Free energy at 298.15 K (Hartree): -386.164899
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1831.66112046
Atomization energy at 298.15 K (kcal/mol): -1843.896918451
Atomization enthalpy at 298.15 K (kcal/mol): -1855.159449983
Atomization free energy at 298.15 K (kcal/mol): -1698.547008781