Molecule SMILES: CC1(C#C)C2CCN12
Rotational constants A, B, C (GHz): 4.49307, 1.5921, 1.43505
Dipole moment mu (Debye): 1.9876
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 922.0375
Zero-point vibrational energy (Hartree): 0.141188
Internal energy at 0 K (Hartree): -326.642416
Internal energy at 298.15 K (Hartree): -326.634699
Enthalpy at 298.15 K (Hartree): -326.633755
Free energy at 298.15 K (Hartree): -326.673893
Heat capacity at 298.15 K (cal/mol K): 29.927
Atomization energy at 0 K (kcal/mol): -1649.5291432461
Atomization energy at 298.15 K (kcal/mol): -1659.7964455041
Atomization enthalpy at 298.15 K (kcal/mol): -1669.279989021
Atomization free energy at 298.15 K (kcal/mol): -1535.7868619061