Molecule SMILES: N#CCNC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.46571, 0.78792, 0.7748
Dipole moment mu (Debye): 2.4501
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1469.3917
Zero-point vibrational energy (Hartree): 0.149062
Internal energy at 0 K (Hartree): -398.045963
Internal energy at 298.15 K (Hartree): -398.037792
Enthalpy at 298.15 K (Hartree): -398.036848
Free energy at 298.15 K (Hartree): -398.079828
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1701.359504119
Atomization energy at 298.15 K (kcal/mol): -1712.2298425261
Atomization enthalpy at 298.15 K (kcal/mol): -1722.305754539
Atomization free energy at 298.15 K (kcal/mol): -1579.372382028