Molecule SMILES: O=CCCC1OC2CC12
Rotational constants A, B, C (GHz): 5.40924, 0.70495, 0.68749
Dipole moment mu (Debye): 3.6475
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1635.134
Zero-point vibrational energy (Hartree): 0.157674
Internal energy at 0 K (Hartree): -422.989342
Internal energy at 298.15 K (Hartree): -422.980565
Enthalpy at 298.15 K (Hartree): -422.97962
Free energy at 298.15 K (Hartree): -423.024179
Heat capacity at 298.15 K (cal/mol K): 31.863
Atomization energy at 0 K (kcal/mol): -1838.6327454501
Atomization energy at 298.15 K (kcal/mol): -1850.0119936561
Atomization enthalpy at 298.15 K (kcal/mol): -1860.680274165
Atomization free energy at 298.15 K (kcal/mol): -1710.9823546341