Molecule SMILES: CN1CCC1C#CC#C
Rotational constants A, B, C (GHz): 4.20034, 0.72535, 0.64519
Dipole moment mu (Debye): 1.3891
Isotropic polarizability alpha (Bohr^3): 97.43
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1722.8906
Zero-point vibrational energy (Hartree): 0.145849
Internal energy at 0 K (Hartree): -364.732011
Internal energy at 298.15 K (Hartree): -364.722682
Enthalpy at 298.15 K (Hartree): -364.721738
Free energy at 298.15 K (Hartree): -364.766505
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -1801.902761153
Atomization energy at 298.15 K (kcal/mol): -1812.0476991561
Atomization enthalpy at 298.15 K (kcal/mol): -1822.123611169
Atomization free energy at 298.15 K (kcal/mol): -1680.926556061