Molecule SMILES: N=CN1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.56125, 1.34004, 1.01185
Dipole moment mu (Debye): 3.7735
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1149.4887
Zero-point vibrational energy (Hartree): 0.099087
Internal energy at 0 K (Hartree): -395.666846
Internal energy at 298.15 K (Hartree): -395.658173
Enthalpy at 298.15 K (Hartree): -395.657229
Free energy at 298.15 K (Hartree): -395.700391
Heat capacity at 298.15 K (cal/mol K): 31.181
Atomization energy at 0 K (kcal/mol): -1464.145414394
Atomization energy at 298.15 K (kcal/mol): -1471.146532307
Atomization enthalpy at 298.15 K (kcal/mol): -1478.8504603
Atomization free energy at 298.15 K (kcal/mol): -1368.699412967