Molecule SMILES: CNC(=O)N1CC1C#N
Rotational constants A, B, C (GHz): 3.07608, 1.13869, 0.94505
Dipole moment mu (Debye): 6.1571
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1252.0496
Zero-point vibrational energy (Hartree): 0.123723
Internal energy at 0 K (Hartree): -434.079971
Internal energy at 298.15 K (Hartree): -434.070657
Enthalpy at 298.15 K (Hartree): -434.069713
Free energy at 298.15 K (Hartree): -434.11508
Heat capacity at 298.15 K (cal/mol K): 32.036
Atomization energy at 0 K (kcal/mol): -1586.366597342
Atomization energy at 298.15 K (kcal/mol): -1594.741959965
Atomization enthalpy at 298.15 K (kcal/mol): -1603.631879968
Atomization free energy at 298.15 K (kcal/mol): -1478.275034547