Molecule SMILES: C#CCC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.2877, 1.10029, 1.0367
Dipole moment mu (Debye): 1.4604
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1186.296
Zero-point vibrational energy (Hartree): 0.148252
Internal energy at 0 K (Hartree): -364.716565
Internal energy at 298.15 K (Hartree): -364.708884
Enthalpy at 298.15 K (Hartree): -364.70794
Free energy at 298.15 K (Hartree): -364.749275
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1792.2102571391
Atomization energy at 298.15 K (kcal/mol): -1803.3893299741
Atomization enthalpy at 298.15 K (kcal/mol): -1813.465241987
Atomization free energy at 298.15 K (kcal/mol): -1670.1145759911