Molecule SMILES: OCC1CCC1O
Rotational constants A, B, C (GHz): 4.06387, 2.01892, 1.53352
Dipole moment mu (Debye): 1.6859
Isotropic polarizability alpha (Bohr^3): 59.8
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 820.6642
Zero-point vibrational energy (Hartree): 0.14827
Internal energy at 0 K (Hartree): -346.831175
Internal energy at 298.15 K (Hartree): -346.82354
Enthalpy at 298.15 K (Hartree): -346.822596
Free energy at 298.15 K (Hartree): -346.862823
Heat capacity at 298.15 K (cal/mol K): 28.084
Atomization energy at 0 K (kcal/mol): -1547.077631343
Atomization energy at 298.15 K (kcal/mol): -1557.395134321
Atomization enthalpy at 298.15 K (kcal/mol): -1566.879305347
Atomization free energy at 298.15 K (kcal/mol): -1435.680351136