Molecule SMILES: CNC(C#N)C(C)(C)C
Rotational constants A, B, C (GHz): 1.95486, 1.35545, 1.00185
Dipole moment mu (Debye): 3.0037
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1336.5044
Zero-point vibrational energy (Hartree): 0.203561
Internal energy at 0 K (Hartree): -384.486627
Internal energy at 298.15 K (Hartree): -384.475471
Enthalpy at 298.15 K (Hartree): -384.474526
Free energy at 298.15 K (Hartree): -384.522346
Heat capacity at 298.15 K (cal/mol K): 40.992
Atomization energy at 0 K (kcal/mol): -2125.799061611
Atomization energy at 298.15 K (kcal/mol): -2139.2396768821
Atomization enthalpy at 298.15 K (kcal/mol): -2152.279941411
Atomization free energy at 298.15 K (kcal/mol): -1971.856043695