Molecule SMILES: C1OC2COCCC=C12
Rotational constants A, B, C (GHz): 2.85918, 1.5673, 1.10452
Dipole moment mu (Debye): 2.0262
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1103.3067
Zero-point vibrational energy (Hartree): 0.160963
Internal energy at 0 K (Hartree): -422.996035
Internal energy at 298.15 K (Hartree): -422.988315
Enthalpy at 298.15 K (Hartree): -422.987371
Free energy at 298.15 K (Hartree): -423.028386
Heat capacity at 298.15 K (cal/mol K): 29.81
Atomization energy at 0 K (kcal/mol): -1842.8326631871
Atomization energy at 298.15 K (kcal/mol): -1854.875188406
Atomization enthalpy at 298.15 K (kcal/mol): -1865.544096424
Atomization free energy at 298.15 K (kcal/mol): -1713.622284997