Molecule SMILES: CC1(NCC1C#N)C#C
Rotational constants A, B, C (GHz): 2.80627, 1.24204, 1.12198
Dipole moment mu (Debye): 4.4536
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1146.6461
Zero-point vibrational energy (Hartree): 0.134805
Internal energy at 0 K (Hartree): -380.828505
Internal energy at 298.15 K (Hartree): -380.819438
Enthalpy at 298.15 K (Hartree): -380.818494
Free energy at 298.15 K (Hartree): -380.862237
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -1713.849443255
Atomization energy at 298.15 K (kcal/mol): -1723.269608363
Atomization enthalpy at 298.15 K (kcal/mol): -1732.752524371
Atomization free energy at 298.15 K (kcal/mol): -1598.772450272