Molecule SMILES: C(CNC=O)C#N
Rotational constants A, B, C (GHz): 7.63245, 1.25158, 1.14332
Dipole moment mu (Debye): 5.3992
Isotropic polarizability alpha (Bohr^3): 55.48
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 963.0979
Zero-point vibrational energy (Hartree): 0.101931
Internal energy at 0 K (Hartree): -340.676668
Internal energy at 298.15 K (Hartree): -340.669125
Enthalpy at 298.15 K (Hartree): -340.668181
Free energy at 298.15 K (Hartree): -340.709143
Heat capacity at 298.15 K (cal/mol K): 25.063
Atomization energy at 0 K (kcal/mol): -1289.933228269
Atomization energy at 298.15 K (kcal/mol): -1296.75362359
Atomization enthalpy at 298.15 K (kcal/mol): -1303.865810596
Atomization free energy at 298.15 K (kcal/mol): -1205.436631383