Molecule SMILES: CC(N)(C#N)C1(C)CN1
Rotational constants A, B, C (GHz): 2.08854, 1.61902, 1.23242
Dipole moment mu (Debye): 3.8915
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1118.1412
Zero-point vibrational energy (Hartree): 0.16991
Internal energy at 0 K (Hartree): -399.311518
Internal energy at 298.15 K (Hartree): -399.301545
Enthalpy at 298.15 K (Hartree): -399.300601
Free energy at 298.15 K (Hartree): -399.345716
Heat capacity at 298.15 K (cal/mol K): 37.578
Atomization energy at 0 K (kcal/mol): -1867.6550367
Atomization energy at 298.15 K (kcal/mol): -1879.171709377
Atomization enthalpy at 298.15 K (kcal/mol): -1890.4336134
Atomization free energy at 298.15 K (kcal/mol): -1732.505913334