Molecule SMILES: CC1(CC#N)NC1C#C
Rotational constants A, B, C (GHz): 4.85633, 0.8605, 0.81803
Dipole moment mu (Debye): 3.8123
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1389.0761
Zero-point vibrational energy (Hartree): 0.133822
Internal energy at 0 K (Hartree): -380.827592
Internal energy at 298.15 K (Hartree): -380.818166
Enthalpy at 298.15 K (Hartree): -380.817222
Free energy at 298.15 K (Hartree): -380.862046
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -1713.276527538
Atomization energy at 298.15 K (kcal/mol): -1722.4714169151
Atomization enthalpy at 298.15 K (kcal/mol): -1731.954332923
Atomization free energy at 298.15 K (kcal/mol): -1598.6525960531