Molecule SMILES: CC#CCC1C2CN1C2
Rotational constants A, B, C (GHz): 4.7579, 0.74073, 0.71184
Dipole moment mu (Debye): 1.8249
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1669.8591
Zero-point vibrational energy (Hartree): 0.171008
Internal energy at 0 K (Hartree): -365.904782
Internal energy at 298.15 K (Hartree): -365.89572
Enthalpy at 298.15 K (Hartree): -365.894776
Free energy at 298.15 K (Hartree): -365.941098
Heat capacity at 298.15 K (cal/mol K): 32.8
Atomization energy at 0 K (kcal/mol): -1909.9754986781
Atomization energy at 298.15 K (kcal/mol): -1922.0650870721
Atomization enthalpy at 298.15 K (kcal/mol): -1933.326991095
Atomization free energy at 298.15 K (kcal/mol): -1776.7716532121