Molecule SMILES: CNC(CO)C#N
Rotational constants A, B, C (GHz): 3.33713, 2.12148, 1.50122
Dipole moment mu (Debye): 3.4684
Isotropic polarizability alpha (Bohr^3): 57.75
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 831.3134
Zero-point vibrational energy (Hartree): 0.124754
Internal energy at 0 K (Hartree): -341.827199
Internal energy at 298.15 K (Hartree): -341.819096
Enthalpy at 298.15 K (Hartree): -341.818152
Free energy at 298.15 K (Hartree): -341.859724
Heat capacity at 298.15 K (cal/mol K): 27.937
Atomization energy at 0 K (kcal/mol): -1384.050165634
Atomization energy at 298.15 K (kcal/mol): -1392.296261403
Atomization enthalpy at 298.15 K (kcal/mol): -1400.594440419
Atomization free energy at 298.15 K (kcal/mol): -1286.213982426