Molecule SMILES: CCCOCC
Rotational constants A, B, C (GHz): 15.76768, 1.26349, 1.21402
Dipole moment mu (Debye): 0.8667
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1024.2518
Zero-point vibrational energy (Hartree): 0.164575
Internal energy at 0 K (Hartree): -272.836211
Internal energy at 298.15 K (Hartree): -272.828014
Enthalpy at 298.15 K (Hartree): -272.82707
Free energy at 298.15 K (Hartree): -272.868652
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1590.419050464
Atomization energy at 298.15 K (kcal/mol): -1601.272446128
Atomization enthalpy at 298.15 K (kcal/mol): -1611.350240668
Atomization free energy at 298.15 K (kcal/mol): -1475.531565199