Molecule SMILES: CCC1(CCO)CO1
Rotational constants A, B, C (GHz): 3.09406, 1.24286, 1.00151
Dipole moment mu (Debye): 1.3562
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1225.9723
Zero-point vibrational energy (Hartree): 0.175248
Internal energy at 0 K (Hartree): -386.118097
Internal energy at 298.15 K (Hartree): -386.108647
Enthalpy at 298.15 K (Hartree): -386.107702
Free energy at 298.15 K (Hartree): -386.152688
Heat capacity at 298.15 K (cal/mol K): 33.947
Atomization energy at 0 K (kcal/mol): -1822.933097779
Atomization energy at 298.15 K (kcal/mol): -1834.7779576631
Atomization enthalpy at 298.15 K (kcal/mol): -1846.039861686
Atomization free energy at 298.15 K (kcal/mol): -1690.8844963821