Molecule SMILES: CNC(C#N)C1CCC1
Rotational constants A, B, C (GHz): 2.53728, 1.10367, 0.81408
Dipole moment mu (Debye): 3.1439
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1448.9753
Zero-point vibrational energy (Hartree): 0.182948
Internal energy at 0 K (Hartree): -383.264327
Internal energy at 298.15 K (Hartree): -383.25456
Enthalpy at 298.15 K (Hartree): -383.253616
Free energy at 298.15 K (Hartree): -383.299637
Heat capacity at 298.15 K (cal/mol K): 35.204
Atomization energy at 0 K (kcal/mol): -1986.646430825
Atomization energy at 298.15 K (kcal/mol): -1999.1815506091
Atomization enthalpy at 298.15 K (kcal/mol): -2011.036450637
Atomization free energy at 298.15 K (kcal/mol): -1845.8177235