Molecule SMILES: OCC1(O)CCC1O
Rotational constants A, B, C (GHz): 2.87206, 1.65332, 1.49903
Dipole moment mu (Debye): 1.5943
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 942.2113
Zero-point vibrational energy (Hartree): 0.152297
Internal energy at 0 K (Hartree): -422.056064
Internal energy at 298.15 K (Hartree): -422.047304
Enthalpy at 298.15 K (Hartree): -422.046359
Free energy at 298.15 K (Hartree): -422.088876
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -1647.6735991331
Atomization energy at 298.15 K (kcal/mol): -1658.17370723
Atomization enthalpy at 298.15 K (kcal/mol): -1668.249619243
Atomization free energy at 298.15 K (kcal/mol): -1527.6235973251