Molecule SMILES: CCCC1OCC1CO
Rotational constants A, B, C (GHz): 3.0308, 0.79891, 0.68051
Dipole moment mu (Debye): 2.0939
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1733.4796
Zero-point vibrational energy (Hartree): 0.204466
Internal energy at 0 K (Hartree): -425.406423
Internal energy at 298.15 K (Hartree): -425.395846
Enthalpy at 298.15 K (Hartree): -425.394901
Free energy at 298.15 K (Hartree): -425.443196
Heat capacity at 298.15 K (cal/mol K): 37.47
Atomization energy at 0 K (kcal/mol): -2099.6695868511
Atomization energy at 298.15 K (kcal/mol): -2113.473529833
Atomization enthalpy at 298.15 K (kcal/mol): -2126.513794362
Atomization free energy at 298.15 K (kcal/mol): -1946.492129915