Molecule SMILES: CCC12OCC1(O)C2O
Rotational constants A, B, C (GHz): 2.23059, 1.50131, 1.14812
Dipole moment mu (Debye): 2.509
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1151.3547
Zero-point vibrational energy (Hartree): 0.156949
Internal energy at 0 K (Hartree): -460.107821
Internal energy at 298.15 K (Hartree): -460.098431
Enthalpy at 298.15 K (Hartree): -460.097486
Free energy at 298.15 K (Hartree): -460.141821
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -1776.3035314981
Atomization energy at 298.15 K (kcal/mol): -1787.2974891781
Atomization enthalpy at 298.15 K (kcal/mol): -1797.9657696871
Atomization free energy at 298.15 K (kcal/mol): -1647.871891977