Molecule SMILES: OCC1OC2CC2C=C1
Rotational constants A, B, C (GHz): 3.13519, 1.3102, 1.14726
Dipole moment mu (Debye): 2.1863
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1132.3688
Zero-point vibrational energy (Hartree): 0.160218
Internal energy at 0 K (Hartree): -423.006637
Internal energy at 298.15 K (Hartree): -422.998596
Enthalpy at 298.15 K (Hartree): -422.997652
Free energy at 298.15 K (Hartree): -423.039354
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1849.4855136051
Atomization energy at 298.15 K (kcal/mol): -1861.326608435
Atomization enthalpy at 298.15 K (kcal/mol): -1871.995516453
Atomization free energy at 298.15 K (kcal/mol): -1720.504803709