Molecule SMILES: OC(C#N)C1=NCCO1
Rotational constants A, B, C (GHz): 3.06072, 1.21637, 0.98081
Dipole moment mu (Debye): 5.2009
Isotropic polarizability alpha (Bohr^3): 66.36
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1183.7845
Zero-point vibrational energy (Hartree): 0.113198
Internal energy at 0 K (Hartree): -453.961659
Internal energy at 298.15 K (Hartree): -453.953246
Enthalpy at 298.15 K (Hartree): -453.952302
Free energy at 298.15 K (Hartree): -453.995727
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1524.395691029
Atomization energy at 298.15 K (kcal/mol): -1532.447886517
Atomization enthalpy at 298.15 K (kcal/mol): -1540.744810515
Atomization free energy at 298.15 K (kcal/mol): -1422.388455498