Molecule SMILES: CNC(C#N)C1(C)CC1
Rotational constants A, B, C (GHz): 2.16407, 1.26528, 1.02589
Dipole moment mu (Debye): 3.0747
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1300.2432
Zero-point vibrational energy (Hartree): 0.181763
Internal energy at 0 K (Hartree): -383.263514
Internal energy at 298.15 K (Hartree): -383.253389
Enthalpy at 298.15 K (Hartree): -383.252444
Free energy at 298.15 K (Hartree): -383.298572
Heat capacity at 298.15 K (cal/mol K): 37.076
Atomization energy at 0 K (kcal/mol): -1986.136266008
Atomization energy at 298.15 K (kcal/mol): -1998.4467375701
Atomization enthalpy at 298.15 K (kcal/mol): -2010.301010089
Atomization free energy at 298.15 K (kcal/mol): -1845.149426415