Molecule SMILES: OCC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.21799, 2.7825, 1.76856
Dipole moment mu (Debye): 4.3201
Isotropic polarizability alpha (Bohr^3): 50.98
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 699.1987
Zero-point vibrational energy (Hartree): 0.0891
Internal energy at 0 K (Hartree): -360.488733
Internal energy at 298.15 K (Hartree): -360.481789
Enthalpy at 298.15 K (Hartree): -360.480845
Free energy at 298.15 K (Hartree): -360.519919
Heat capacity at 298.15 K (cal/mol K): 24.175
Atomization energy at 0 K (kcal/mol): -1184.2732628491
Atomization energy at 298.15 K (kcal/mol): -1190.5809833171
Atomization enthalpy at 298.15 K (kcal/mol): -1197.100174318
Atomization free energy at 298.15 K (kcal/mol): -1105.705370995