Molecule SMILES: OCC1=CCC(O)CC1
Rotational constants A, B, C (GHz): 3.95571, 0.90071, 0.76007
Dipole moment mu (Debye): 1.7035
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1494.2583
Zero-point vibrational energy (Hartree): 0.182772
Internal energy at 0 K (Hartree): -424.238449
Internal energy at 298.15 K (Hartree): -424.229037
Enthalpy at 298.15 K (Hartree): -424.228093
Free energy at 298.15 K (Hartree): -424.272624
Heat capacity at 298.15 K (cal/mol K): 35.438
Atomization energy at 0 K (kcal/mol): -1994.6070099991
Atomization energy at 298.15 K (kcal/mol): -2007.3648954781
Atomization enthalpy at 298.15 K (kcal/mol): -2019.219795506
Atomization free energy at 298.15 K (kcal/mol): -1853.170246453