Molecule SMILES: C#CC12CC3CC1N23
Rotational constants A, B, C (GHz): 5.56485, 1.70715, 1.54128
Dipole moment mu (Debye): 1.8483
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 833.9192
Zero-point vibrational energy (Hartree): 0.119569
Internal energy at 0 K (Hartree): -325.433382
Internal energy at 298.15 K (Hartree): -325.426981
Enthalpy at 298.15 K (Hartree): -325.426037
Free energy at 298.15 K (Hartree): -325.463609
Heat capacity at 298.15 K (cal/mol K): 25.604
Atomization energy at 0 K (kcal/mol): -1518.701046854
Atomization energy at 298.15 K (kcal/mol): -1528.0170454681
Atomization enthalpy at 298.15 K (kcal/mol): -1536.314596975
Atomization free energy at 298.15 K (kcal/mol): -1417.5453410361