Molecule SMILES: CC#CC1NC1C#N
Rotational constants A, B, C (GHz): 3.22581, 1.31767, 0.99745
Dipole moment mu (Debye): 4.3121
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1150.0381
Zero-point vibrational energy (Hartree): 0.106222
Internal energy at 0 K (Hartree): -341.541002
Internal energy at 298.15 K (Hartree): -341.532562
Enthalpy at 298.15 K (Hartree): -341.531618
Free energy at 298.15 K (Hartree): -341.576194
Heat capacity at 298.15 K (cal/mol K): 28.506
Atomization energy at 0 K (kcal/mol): -1437.62939409
Atomization energy at 298.15 K (kcal/mol): -1444.7767216
Atomization enthalpy at 298.15 K (kcal/mol): -1452.481277102
Atomization free energy at 298.15 K (kcal/mol): -1345.966644424