Molecule SMILES: OCC1NC(C#N)C1O
Rotational constants A, B, C (GHz): 2.32143, 1.23855, 1.10253
Dipole moment mu (Debye): 3.9674
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1171.652
Zero-point vibrational energy (Hartree): 0.136099
Internal energy at 0 K (Hartree): -455.117102
Internal energy at 298.15 K (Hartree): -455.108084
Enthalpy at 298.15 K (Hartree): -455.107139
Free energy at 298.15 K (Hartree): -455.151647
Heat capacity at 298.15 K (cal/mol K): 32.704
Atomization energy at 0 K (kcal/mol): -1621.594952602
Atomization energy at 298.15 K (kcal/mol): -1631.0446106331
Atomization enthalpy at 298.15 K (kcal/mol): -1640.526899132
Atomization free energy at 298.15 K (kcal/mol): -1506.5160770921