Molecule SMILES: ON=C1CCCC2OC12
Rotational constants A, B, C (GHz): 3.03457, 1.31774, 1.0204
Dipole moment mu (Debye): 1.8673
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1166.3065
Zero-point vibrational energy (Hartree): 0.14893
Internal energy at 0 K (Hartree): -439.044239
Internal energy at 298.15 K (Hartree): -439.03637
Enthalpy at 298.15 K (Hartree): -439.035426
Free energy at 298.15 K (Hartree): -439.076692
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1724.476935679
Atomization energy at 298.15 K (kcal/mol): -1735.536781804
Atomization enthalpy at 298.15 K (kcal/mol): -1745.612693817
Atomization free energy at 298.15 K (kcal/mol): -1601.707937374