Molecule SMILES: C1C2C1C1OC2CCO1
Rotational constants A, B, C (GHz): 2.69694, 1.91771, 1.78107
Dipole moment mu (Debye): 1.5236
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 889.0461
Zero-point vibrational energy (Hartree): 0.163162
Internal energy at 0 K (Hartree): -423.012529
Internal energy at 298.15 K (Hartree): -423.006069
Enthalpy at 298.15 K (Hartree): -423.005125
Free energy at 298.15 K (Hartree): -423.04298
Heat capacity at 298.15 K (cal/mol K): 27.661
Atomization energy at 0 K (kcal/mol): -1853.182796633
Atomization energy at 298.15 K (kcal/mol): -1866.0159831921
Atomization enthalpy at 298.15 K (kcal/mol): -1876.6848912101
Atomization free energy at 298.15 K (kcal/mol): -1722.780151343