Molecule SMILES: NC(C#N)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.80917, 1.32471, 1.02131
Dipole moment mu (Debye): 1.8406
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1149.2544
Zero-point vibrational energy (Hartree): 0.123332
Internal energy at 0 K (Hartree): -396.862647
Internal energy at 298.15 K (Hartree): -396.85344
Enthalpy at 298.15 K (Hartree): -396.852496
Free energy at 298.15 K (Hartree): -396.896621
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -1586.669684189
Atomization energy at 298.15 K (kcal/mol): -1595.112817784
Atomization enthalpy at 298.15 K (kcal/mol): -1604.002737787
Atomization free energy at 298.15 K (kcal/mol): -1478.121922351