Molecule SMILES: OCC1(NCC1=O)C#N
Rotational constants A, B, C (GHz): 2.02096, 1.48611, 1.23186
Dipole moment mu (Debye): 4.3667
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1080.6662
Zero-point vibrational energy (Hartree): 0.111636
Internal energy at 0 K (Hartree): -453.934575
Internal energy at 298.15 K (Hartree): -453.925793
Enthalpy at 298.15 K (Hartree): -453.924849
Free energy at 298.15 K (Hartree): -453.968689
Heat capacity at 298.15 K (cal/mol K): 31.043
Atomization energy at 0 K (kcal/mol): -1507.400237273
Atomization energy at 298.15 K (kcal/mol): -1515.22088194
Atomization enthalpy at 298.15 K (kcal/mol): -1523.517805938
Atomization free energy at 298.15 K (kcal/mol): -1405.421867156