Molecule SMILES: CCC(C)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.21437, 0.89373, 0.78879
Dipole moment mu (Debye): 1.4453
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3454
Electronic spatial extent r2 (Bohr^2): 1558.3478
Zero-point vibrational energy (Hartree): 0.203829
Internal energy at 0 K (Hartree): -425.408895
Internal energy at 298.15 K (Hartree): -425.398406
Enthalpy at 298.15 K (Hartree): -425.397462
Free energy at 298.15 K (Hartree): -425.444939
Heat capacity at 298.15 K (cal/mol K): 38.58
Atomization energy at 0 K (kcal/mol): -2101.220789099
Atomization energy at 298.15 K (kcal/mol): -2115.0799528731
Atomization enthalpy at 298.15 K (kcal/mol): -2128.1208449111
Atomization free energy at 298.15 K (kcal/mol): -1947.585878102