Molecule SMILES: C#CC12CC3CC1N2C3
Rotational constants A, B, C (GHz): 3.7981, 1.38563, 1.36154
Dipole moment mu (Debye): 2.0918
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1012.703
Zero-point vibrational energy (Hartree): 0.150063
Internal energy at 0 K (Hartree): -364.779159
Internal energy at 298.15 K (Hartree): -364.772256
Enthalpy at 298.15 K (Hartree): -364.771312
Free energy at 298.15 K (Hartree): -364.810129
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1831.4885554851
Atomization energy at 298.15 K (kcal/mol): -1843.1558303221
Atomization enthalpy at 298.15 K (kcal/mol): -1853.231742335
Atomization free energy at 298.15 K (kcal/mol): -1708.3010086771