Molecule SMILES: OCC1C2CC1C2CO
Rotational constants A, B, C (GHz): 2.75898, 1.00976, 0.86038
Dipole moment mu (Debye): 2.6608
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1412.7655
Zero-point vibrational energy (Hartree): 0.182821
Internal energy at 0 K (Hartree): -424.151575
Internal energy at 298.15 K (Hartree): -424.142413
Enthalpy at 298.15 K (Hartree): -424.141469
Free energy at 298.15 K (Hartree): -424.186142
Heat capacity at 298.15 K (cal/mol K): 34.434
Atomization energy at 0 K (kcal/mol): -1940.0927931331
Atomization energy at 298.15 K (kcal/mol): -1953.0075558621
Atomization enthalpy at 298.15 K (kcal/mol): -1964.86245589
Atomization free energy at 298.15 K (kcal/mol): -1798.9020131151