Molecule SMILES: OCC1CC(O)C=C1
Rotational constants A, B, C (GHz): 5.02673, 1.16443, 1.03584
Dipole moment mu (Debye): 2.2524
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1136.4471
Zero-point vibrational energy (Hartree): 0.154004
Internal energy at 0 K (Hartree): -384.940901
Internal energy at 298.15 K (Hartree): -384.932669
Enthalpy at 298.15 K (Hartree): -384.931724
Free energy at 298.15 K (Hartree): -384.973905
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1712.0836329291
Atomization energy at 298.15 K (kcal/mol): -1722.9156932871
Atomization enthalpy at 298.15 K (kcal/mol): -1732.9916053
Atomization free energy at 298.15 K (kcal/mol): -1592.410136521