Molecule SMILES: CCC1OC1(C)CCO
Rotational constants A, B, C (GHz): 3.85246, 0.72008, 0.66669
Dipole moment mu (Debye): 1.17
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1785.3815
Zero-point vibrational energy (Hartree): 0.202578
Internal energy at 0 K (Hartree): -425.414259
Internal energy at 298.15 K (Hartree): -425.402994
Enthalpy at 298.15 K (Hartree): -425.40205
Free energy at 298.15 K (Hartree): -425.451616
Heat capacity at 298.15 K (cal/mol K): 39.833
Atomization energy at 0 K (kcal/mol): -2104.5867473751
Atomization energy at 298.15 K (kcal/mol): -2117.958964165
Atomization enthalpy at 298.15 K (kcal/mol): -2130.999856203
Atomization free energy at 298.15 K (kcal/mol): -1951.775755695