Molecule SMILES: C1CC1OCCCO
Rotational constants A, B, C (GHz): 8.67388, 0.665, 0.6506
Dipole moment mu (Debye): 2.3213
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1732.9561
Zero-point vibrational energy (Hartree): 0.175206
Internal energy at 0 K (Hartree): -386.107078
Internal energy at 298.15 K (Hartree): -386.097547
Enthalpy at 298.15 K (Hartree): -386.096602
Free energy at 298.15 K (Hartree): -386.142608
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -1816.018576108
Atomization energy at 298.15 K (kcal/mol): -1827.8126077631
Atomization enthalpy at 298.15 K (kcal/mol): -1839.074511786
Atomization free energy at 298.15 K (kcal/mol): -1684.5592056621