Molecule SMILES: CN1C(C#C)C11CCC1
Rotational constants A, B, C (GHz): 2.52275, 1.33415, 1.11846
Dipole moment mu (Debye): 1.0804
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1197.0457
Zero-point vibrational energy (Hartree): 0.16911
Internal energy at 0 K (Hartree): -365.938243
Internal energy at 298.15 K (Hartree): -365.928962
Enthalpy at 298.15 K (Hartree): -365.928017
Free energy at 298.15 K (Hartree): -365.97214
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -1930.972577327
Atomization energy at 298.15 K (kcal/mol): -1942.9247412501
Atomization enthalpy at 298.15 K (kcal/mol): -1954.186017764
Atomization free energy at 298.15 K (kcal/mol): -1796.25078759