Molecule SMILES: N#CCC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.98151, 1.38255, 1.30506
Dipole moment mu (Debye): 3.3787
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 954.8557
Zero-point vibrational energy (Hartree): 0.132089
Internal energy at 0 K (Hartree): -342.719145
Internal energy at 298.15 K (Hartree): -342.712214
Enthalpy at 298.15 K (Hartree): -342.71127
Free energy at 298.15 K (Hartree): -342.750834
Heat capacity at 298.15 K (cal/mol K): 26.069
Atomization energy at 0 K (kcal/mol): -1549.073109963
Atomization energy at 298.15 K (kcal/mol): -1558.9444540421
Atomization enthalpy at 298.15 K (kcal/mol): -1567.835001554
Atomization free energy at 298.15 K (kcal/mol): -1441.841234498