Molecule SMILES: [NH3+]C1CC1[N-]C(=O)C#N
Rotational constants A, B, C (GHz): 3.28953, 0.92742, 0.7715
Dipole moment mu (Debye): 6.8115
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1429.1502
Zero-point vibrational energy (Hartree): 0.124755
Internal energy at 0 K (Hartree): -434.077586
Internal energy at 298.15 K (Hartree): -434.068647
Enthalpy at 298.15 K (Hartree): -434.067703
Free energy at 298.15 K (Hartree): -434.112193
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1584.869988377
Atomization energy at 298.15 K (kcal/mol): -1593.4806668751
Atomization enthalpy at 298.15 K (kcal/mol): -1602.3705868781
Atomization free energy at 298.15 K (kcal/mol): -1476.463416064