Molecule SMILES: C#CCCOC1COC1
Rotational constants A, B, C (GHz): 6.68743, 0.59119, 0.56581
Dipole moment mu (Debye): 1.6051
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1909.4622
Zero-point vibrational energy (Hartree): 0.15694
Internal energy at 0 K (Hartree): -422.955318
Internal energy at 298.15 K (Hartree): -422.945641
Enthalpy at 298.15 K (Hartree): -422.944697
Free energy at 298.15 K (Hartree): -422.991497
Heat capacity at 298.15 K (cal/mol K): 33.81
Atomization energy at 0 K (kcal/mol): -1817.282379234
Atomization energy at 298.15 K (kcal/mol): -1828.0968693401
Atomization enthalpy at 298.15 K (kcal/mol): -1838.7657773581
Atomization free energy at 298.15 K (kcal/mol): -1690.474105496