Molecule SMILES: OCC1NC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.77583, 0.86695, 0.82986
Dipole moment mu (Debye): 3.6996
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0968
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1374.5495
Zero-point vibrational energy (Hartree): 0.111523
Internal energy at 0 K (Hartree): -453.921379
Internal energy at 298.15 K (Hartree): -453.912317
Enthalpy at 298.15 K (Hartree): -453.911373
Free energy at 298.15 K (Hartree): -453.956518
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1499.119628509
Atomization energy at 298.15 K (kcal/mol): -1506.764570656
Atomization enthalpy at 298.15 K (kcal/mol): -1515.061494654
Atomization free energy at 298.15 K (kcal/mol): -1397.784455117