Molecule SMILES: CNC(C)C#N
Rotational constants A, B, C (GHz): 6.53292, 2.30631, 1.82542
Dipole moment mu (Debye): 4.4075
Isotropic polarizability alpha (Bohr^3): 54.08
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 680.4479
Zero-point vibrational energy (Hartree): 0.119301
Internal energy at 0 K (Hartree): -266.615452
Internal energy at 298.15 K (Hartree): -266.608241
Enthalpy at 298.15 K (Hartree): -266.607297
Free energy at 298.15 K (Hartree): -266.646318
Heat capacity at 298.15 K (cal/mol K): 24.789
Atomization energy at 0 K (kcal/mol): -1291.700921122
Atomization energy at 298.15 K (kcal/mol): -1299.618202175
Atomization enthalpy at 298.15 K (kcal/mol): -1307.324012695
Atomization free energy at 298.15 K (kcal/mol): -1202.20684256