Molecule SMILES: OCC1=CCCC2OC12
Rotational constants A, B, C (GHz): 2.92039, 1.25929, 0.95279
Dipole moment mu (Debye): 1.5385
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1242.0212
Zero-point vibrational energy (Hartree): 0.16016
Internal energy at 0 K (Hartree): -423.013529
Internal energy at 298.15 K (Hartree): -423.005195
Enthalpy at 298.15 K (Hartree): -423.004251
Free energy at 298.15 K (Hartree): -423.046694
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1853.8103056331
Atomization energy at 298.15 K (kcal/mol): -1865.4675403261
Atomization enthalpy at 298.15 K (kcal/mol): -1876.136448344
Atomization free energy at 298.15 K (kcal/mol): -1725.1107197691