Molecule SMILES: OC(C#N)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.39532, 1.04481, 0.84604
Dipole moment mu (Debye): 2.895
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1290.7122
Zero-point vibrational energy (Hartree): 0.111763
Internal energy at 0 K (Hartree): -453.943222
Internal energy at 298.15 K (Hartree): -453.93462
Enthalpy at 298.15 K (Hartree): -453.933676
Free energy at 298.15 K (Hartree): -453.977282
Heat capacity at 298.15 K (cal/mol K): 30.704
Atomization energy at 0 K (kcal/mol): -1512.8263075961
Atomization energy at 298.15 K (kcal/mol): -1520.759903883
Atomization enthalpy at 298.15 K (kcal/mol): -1529.056827881
Atomization free energy at 298.15 K (kcal/mol): -1410.814051993