Molecule SMILES: CC(C)(O)CC1CO1
Rotational constants A, B, C (GHz): 3.83606, 1.29954, 1.28122
Dipole moment mu (Debye): 2.8969
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1076.3579
Zero-point vibrational energy (Hartree): 0.17481
Internal energy at 0 K (Hartree): -386.126295
Internal energy at 298.15 K (Hartree): -386.117241
Enthalpy at 298.15 K (Hartree): -386.116297
Free energy at 298.15 K (Hartree): -386.159558
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -1828.0774165611
Atomization energy at 298.15 K (kcal/mol): -1840.170770009
Atomization enthalpy at 298.15 K (kcal/mol): -1851.433301541
Atomization free energy at 298.15 K (kcal/mol): -1695.195483212