Molecule SMILES: CCC1C(C#C)N1C
Rotational constants A, B, C (GHz): 2.37854, 1.82373, 1.30098
Dipole moment mu (Debye): 1.1554
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1039.7119
Zero-point vibrational energy (Hartree): 0.163148
Internal energy at 0 K (Hartree): -327.864378
Internal energy at 298.15 K (Hartree): -327.855119
Enthalpy at 298.15 K (Hartree): -327.854175
Free energy at 298.15 K (Hartree): -327.898164
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -1788.46967599
Atomization energy at 298.15 K (kcal/mol): -1799.5464648581
Atomization enthalpy at 298.15 K (kcal/mol): -1810.216000385
Atomization free energy at 298.15 K (kcal/mol): -1662.8053511591