Molecule SMILES: CC1NC(C#N)C1(C)N
Rotational constants A, B, C (GHz): 2.41561, 1.2853, 1.10649
Dipole moment mu (Debye): 4.5134
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1206.9323
Zero-point vibrational energy (Hartree): 0.170436
Internal energy at 0 K (Hartree): -399.321447
Internal energy at 298.15 K (Hartree): -399.311623
Enthalpy at 298.15 K (Hartree): -399.310679
Free energy at 298.15 K (Hartree): -399.355763
Heat capacity at 298.15 K (cal/mol K): 36.6
Atomization energy at 0 K (kcal/mol): -1873.885573561
Atomization energy at 298.15 K (kcal/mol): -1885.495745079
Atomization enthalpy at 298.15 K (kcal/mol): -1896.757649102
Atomization free energy at 298.15 K (kcal/mol): -1738.8104962571