Molecule SMILES: CCC(O)C1COC1
Rotational constants A, B, C (GHz): 4.11329, 1.17611, 0.99641
Dipole moment mu (Debye): 2.5498
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1214.8596
Zero-point vibrational energy (Hartree): 0.17607
Internal energy at 0 K (Hartree): -386.117752
Internal energy at 298.15 K (Hartree): -386.108628
Enthalpy at 298.15 K (Hartree): -386.107684
Free energy at 298.15 K (Hartree): -386.152176
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1822.7166071741
Atomization energy at 298.15 K (kcal/mol): -1834.766034992
Atomization enthalpy at 298.15 K (kcal/mol): -1846.028566524
Atomization free energy at 298.15 K (kcal/mol): -1690.563211774