Molecule SMILES: CC1CCNC(=N1)C#N
Rotational constants A, B, C (GHz): 2.89418, 1.22904, 0.90047
Dipole moment mu (Debye): 5.4121
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1278.7854
Zero-point vibrational energy (Hartree): 0.149126
Internal energy at 0 K (Hartree): -398.163122
Internal energy at 298.15 K (Hartree): -398.15432
Enthalpy at 298.15 K (Hartree): -398.153376
Free energy at 298.15 K (Hartree): -398.196748
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1774.87783105
Atomization energy at 298.15 K (kcal/mol): -1785.352211278
Atomization enthalpy at 298.15 K (kcal/mol): -1795.428123291
Atomization free energy at 298.15 K (kcal/mol): -1652.7407343081