Molecule SMILES: CCC1(C#C)C2CCN12
Rotational constants A, B, C (GHz): 2.44222, 1.4661, 1.10151
Dipole moment mu (Debye): 1.9556
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1181.0347
Zero-point vibrational energy (Hartree): 0.169642
Internal energy at 0 K (Hartree): -365.930299
Internal energy at 298.15 K (Hartree): -365.921245
Enthalpy at 298.15 K (Hartree): -365.920301
Free energy at 298.15 K (Hartree): -365.96388
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -1925.9876458311
Atomization energy at 298.15 K (kcal/mol): -1938.0822542971
Atomization enthalpy at 298.15 K (kcal/mol): -1949.34415832
Atomization free energy at 298.15 K (kcal/mol): -1791.0675632501