Molecule SMILES: C#CC1CC(CC#N)N1
Rotational constants A, B, C (GHz): 2.72032, 1.10108, 0.93443
Dipole moment mu (Debye): 4.0994
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1274.9268
Zero-point vibrational energy (Hartree): 0.135712
Internal energy at 0 K (Hartree): -380.826845
Internal energy at 298.15 K (Hartree): -380.818037
Enthalpy at 298.15 K (Hartree): -380.817093
Free energy at 298.15 K (Hartree): -380.861034
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1712.8077783151
Atomization energy at 298.15 K (kcal/mol): -1722.3904682541
Atomization enthalpy at 298.15 K (kcal/mol): -1731.873384262
Atomization free energy at 298.15 K (kcal/mol): -1598.0175569451