Molecule SMILES: CCC1(OCCO1)CC
Rotational constants A, B, C (GHz): 1.97036, 1.57174, 1.15166
Dipole moment mu (Debye): 0.8958
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1229.7773
Zero-point vibrational energy (Hartree): 0.204746
Internal energy at 0 K (Hartree): -425.444383
Internal energy at 298.15 K (Hartree): -425.434391
Enthalpy at 298.15 K (Hartree): -425.433446
Free energy at 298.15 K (Hartree): -425.479356
Heat capacity at 298.15 K (cal/mol K): 37.005
Atomization energy at 0 K (kcal/mol): -2123.4898284911
Atomization energy at 298.15 K (kcal/mol): -2137.6608642381
Atomization enthalpy at 298.15 K (kcal/mol): -2150.701128767
Atomization free energy at 298.15 K (kcal/mol): -1969.1828553551