Molecule SMILES: NC(C#C)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.81795, 1.33071, 1.01617
Dipole moment mu (Debye): 5.9564
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1149.1448
Zero-point vibrational energy (Hartree): 0.123536
Internal energy at 0 K (Hartree): -396.863354
Internal energy at 298.15 K (Hartree): -396.854189
Enthalpy at 298.15 K (Hartree): -396.853245
Free energy at 298.15 K (Hartree): -396.897244
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1587.1133330521
Atomization energy at 298.15 K (kcal/mol): -1595.5828220251
Atomization enthalpy at 298.15 K (kcal/mol): -1604.472742028
Atomization free energy at 298.15 K (kcal/mol): -1478.512860458