Molecule SMILES: COCCCC1CCO1
Rotational constants A, B, C (GHz): 6.14249, 0.52719, 0.50807
Dipole moment mu (Debye): 2.3749
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 2223.9509
Zero-point vibrational energy (Hartree): 0.204452
Internal energy at 0 K (Hartree): -425.398234
Internal energy at 298.15 K (Hartree): -425.387751
Enthalpy at 298.15 K (Hartree): -425.386806
Free energy at 298.15 K (Hartree): -425.435481
Heat capacity at 298.15 K (cal/mol K): 36.27
Atomization energy at 0 K (kcal/mol): -2094.5309156501
Atomization energy at 298.15 K (kcal/mol): -2108.3938444781
Atomization enthalpy at 298.15 K (kcal/mol): -2121.434109007
Atomization free energy at 298.15 K (kcal/mol): -1941.6508979801