Molecule SMILES: CC1(NC1C#C)C1CN1
Rotational constants A, B, C (GHz): 3.7987, 1.02122, 0.9227
Dipole moment mu (Debye): 0.6547
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1309.2993
Zero-point vibrational energy (Hartree): 0.157889
Internal energy at 0 K (Hartree): -381.979895
Internal energy at 298.15 K (Hartree): -381.97067
Enthalpy at 298.15 K (Hartree): -381.969726
Free energy at 298.15 K (Hartree): -382.013692
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -1808.505410851
Atomization energy at 298.15 K (kcal/mol): -1819.603535025
Atomization enthalpy at 298.15 K (kcal/mol): -1830.272443043
Atomization free energy at 298.15 K (kcal/mol): -1680.098244181