Molecule SMILES: CNC1C(OC1=O)C#N
Rotational constants A, B, C (GHz): 2.68525, 1.20204, 0.90774
Dipole moment mu (Debye): 4.0343
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1245.9751
Zero-point vibrational energy (Hartree): 0.112187
Internal energy at 0 K (Hartree): -453.955621
Internal energy at 298.15 K (Hartree): -453.946977
Enthalpy at 298.15 K (Hartree): -453.946033
Free energy at 298.15 K (Hartree): -453.989643
Heat capacity at 298.15 K (cal/mol K): 30.135
Atomization energy at 0 K (kcal/mol): -1520.6067916871
Atomization energy at 298.15 K (kcal/mol): -1528.514032596
Atomization enthalpy at 298.15 K (kcal/mol): -1536.810956594
Atomization free energy at 298.15 K (kcal/mol): -1418.570690742