Molecule SMILES: CC1(N)C(C#N)C1(C)N
Rotational constants A, B, C (GHz): 2.08425, 1.42313, 1.17896
Dipole moment mu (Debye): 4.022
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1173.2841
Zero-point vibrational energy (Hartree): 0.169932
Internal energy at 0 K (Hartree): -399.330308
Internal energy at 298.15 K (Hartree): -399.320105
Enthalpy at 298.15 K (Hartree): -399.319161
Free energy at 298.15 K (Hartree): -399.36447
Heat capacity at 298.15 K (cal/mol K): 38.56
Atomization energy at 0 K (kcal/mol): -1879.44593081
Atomization energy at 298.15 K (kcal/mol): -1890.8182764171
Atomization enthalpy at 298.15 K (kcal/mol): -1902.08018044
Atomization free energy at 298.15 K (kcal/mol): -1744.27421712