Molecule SMILES: CC(C#C)(C#C)C1CN1
Rotational constants A, B, C (GHz): 1.99315, 1.46652, 1.24744
Dipole moment mu (Debye): 1.33
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1139.2777
Zero-point vibrational energy (Hartree): 0.144556
Internal energy at 0 K (Hartree): -364.709143
Internal energy at 298.15 K (Hartree): -364.699456
Enthalpy at 298.15 K (Hartree): -364.698512
Free energy at 298.15 K (Hartree): -364.743246
Heat capacity at 298.15 K (cal/mol K): 36.39
Atomization energy at 0 K (kcal/mol): -1787.552885341
Atomization energy at 298.15 K (kcal/mol): -1797.4731751221
Atomization enthalpy at 298.15 K (kcal/mol): -1807.549087135
Atomization free energy at 298.15 K (kcal/mol): -1666.3313242301