Molecule SMILES: N=CN1C(C#C)C1C#N
Rotational constants A, B, C (GHz): 1.98511, 1.62602, 1.27149
Dipole moment mu (Debye): 4.3405
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1044.934
Zero-point vibrational energy (Hartree): 0.099361
Internal energy at 0 K (Hartree): -395.666379
Internal energy at 298.15 K (Hartree): -395.657729
Enthalpy at 298.15 K (Hartree): -395.656785
Free energy at 298.15 K (Hartree): -395.700015
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1463.852367691
Atomization energy at 298.15 K (kcal/mol): -1470.8679183111
Atomization enthalpy at 298.15 K (kcal/mol): -1478.571846304
Atomization free energy at 298.15 K (kcal/mol): -1368.463469583