Molecule SMILES: CN(C)CC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.37284, 1.18389, 1.00187
Dipole moment mu (Debye): 5.2489
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1302.0777
Zero-point vibrational energy (Hartree): 0.170147
Internal energy at 0 K (Hartree): -399.294577
Internal energy at 298.15 K (Hartree): -399.284841
Enthalpy at 298.15 K (Hartree): -399.283896
Free energy at 298.15 K (Hartree): -399.329284
Heat capacity at 298.15 K (cal/mol K): 35.484
Atomization energy at 0 K (kcal/mol): -1857.024406731
Atomization energy at 298.15 K (kcal/mol): -1868.689799041
Atomization enthalpy at 298.15 K (kcal/mol): -1879.951075555
Atomization free energy at 298.15 K (kcal/mol): -1722.194685446