Molecule SMILES: C#CCC1(COC1)C#N
Rotational constants A, B, C (GHz): 2.23682, 1.40427, 1.04469
Dipole moment mu (Debye): 2.732
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1161.176
Zero-point vibrational energy (Hartree): 0.122752
Internal energy at 0 K (Hartree): -400.699924
Internal energy at 298.15 K (Hartree): -400.691068
Enthalpy at 298.15 K (Hartree): -400.690124
Free energy at 298.15 K (Hartree): -400.73401
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1645.4346470211
Atomization energy at 298.15 K (kcal/mol): -1654.098663784
Atomization enthalpy at 298.15 K (kcal/mol): -1662.988583787
Atomization free energy at 298.15 K (kcal/mol): -1537.3173563571