Molecule SMILES: CCC1OCCC(C)O1
Rotational constants A, B, C (GHz): 3.02331, 1.0988, 0.8556
Dipole moment mu (Debye): 1.5573
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3492
Electronic spatial extent r2 (Bohr^2): 1440.9834
Zero-point vibrational energy (Hartree): 0.205726
Internal energy at 0 K (Hartree): -425.451516
Internal energy at 298.15 K (Hartree): -425.442005
Enthalpy at 298.15 K (Hartree): -425.441061
Free energy at 298.15 K (Hartree): -425.485683
Heat capacity at 298.15 K (cal/mol K): 36.145
Atomization energy at 0 K (kcal/mol): -2127.9658501881
Atomization energy at 298.15 K (kcal/mol): -2142.438717764
Atomization enthalpy at 298.15 K (kcal/mol): -2155.479609802
Atomization free energy at 298.15 K (kcal/mol): -1973.153104798