Molecule SMILES: NC12CN(C1)CC2C#N
Rotational constants A, B, C (GHz): 2.67443, 1.61711, 1.25064
Dipole moment mu (Debye): 4.6122
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1029.0104
Zero-point vibrational energy (Hartree): 0.150609
Internal energy at 0 K (Hartree): -398.102466
Internal energy at 298.15 K (Hartree): -398.094796
Enthalpy at 298.15 K (Hartree): -398.093852
Free energy at 298.15 K (Hartree): -398.134379
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1736.815645146
Atomization energy at 298.15 K (kcal/mol): -1748.000365562
Atomization enthalpy at 298.15 K (kcal/mol): -1758.076277575
Atomization free energy at 298.15 K (kcal/mol): -1613.603625487