Molecule SMILES: CCCC1C2OC2C1O
Rotational constants A, B, C (GHz): 3.1981, 1.00426, 0.89157
Dipole moment mu (Debye): 1.8089
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1399.1457
Zero-point vibrational energy (Hartree): 0.181565
Internal energy at 0 K (Hartree): -424.189627
Internal energy at 298.15 K (Hartree): -424.180381
Enthalpy at 298.15 K (Hartree): -424.179436
Free energy at 298.15 K (Hartree): -424.224064
Heat capacity at 298.15 K (cal/mol K): 34.683
Atomization energy at 0 K (kcal/mol): -1963.970765601
Atomization energy at 298.15 K (kcal/mol): -1976.8328175741
Atomization enthalpy at 298.15 K (kcal/mol): -1988.6870900931
Atomization free energy at 298.15 K (kcal/mol): -1822.6984094131