Molecule SMILES: CNC(C)(CN)C#N
Rotational constants A, B, C (GHz): 2.1795, 1.74312, 1.53108
Dipole moment mu (Debye): 3.8426
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1004.1806
Zero-point vibrational energy (Hartree): 0.164948
Internal energy at 0 K (Hartree): -361.240184
Internal energy at 298.15 K (Hartree): -361.230512
Enthalpy at 298.15 K (Hartree): -361.229568
Free energy at 298.15 K (Hartree): -361.273978
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1726.740360642
Atomization energy at 298.15 K (kcal/mol): -1737.556733275
Atomization enthalpy at 298.15 K (kcal/mol): -1748.226268802
Atomization free energy at 298.15 K (kcal/mol): -1600.464842045