Molecule SMILES: OCC1(CCO1)C#N
Rotational constants A, B, C (GHz): 2.51056, 2.10973, 1.45758
Dipole moment mu (Debye): 5.0898
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 888.1967
Zero-point vibrational energy (Hartree): 0.118521
Internal energy at 0 K (Hartree): -399.7825
Internal energy at 298.15 K (Hartree): -399.774611
Enthalpy at 298.15 K (Hartree): -399.773667
Free energy at 298.15 K (Hartree): -399.815192
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1464.4240283901
Atomization energy at 298.15 K (kcal/mol): -1472.8050385941
Atomization enthalpy at 298.15 K (kcal/mol): -1481.102590101
Atomization free energy at 298.15 K (kcal/mol): -1364.3030849131