Molecule SMILES: OCC(C#N)C1COC1
Rotational constants A, B, C (GHz): 2.64144, 1.07233, 0.80689
Dipole moment mu (Debye): 2.3623
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1378.6411
Zero-point vibrational energy (Hartree): 0.14716
Internal energy at 0 K (Hartree): -439.066115
Internal energy at 298.15 K (Hartree): -439.056729
Enthalpy at 298.15 K (Hartree): -439.055785
Free energy at 298.15 K (Hartree): -439.101808
Heat capacity at 298.15 K (cal/mol K): 32.539
Atomization energy at 0 K (kcal/mol): -1738.2043225631
Atomization energy at 298.15 K (kcal/mol): -1748.312237535
Atomization enthalpy at 298.15 K (kcal/mol): -1758.388149548
Atomization free energy at 298.15 K (kcal/mol): -1617.4684534181