Molecule SMILES: OCC(O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.34917, 1.33203, 0.94232
Dipole moment mu (Debye): 3.5869
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1206.7779
Zero-point vibrational energy (Hartree): 0.122715
Internal energy at 0 K (Hartree): -474.996048
Internal energy at 298.15 K (Hartree): -474.987073
Enthalpy at 298.15 K (Hartree): -474.986129
Free energy at 298.15 K (Hartree): -475.029981
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1557.9034166111
Atomization energy at 298.15 K (kcal/mol): -1566.491504785
Atomization enthalpy at 298.15 K (kcal/mol): -1575.381424788
Atomization free energy at 298.15 K (kcal/mol): -1449.1780697261