Molecule SMILES: CC(CC#C)N1CC1
Rotational constants A, B, C (GHz): 3.28645, 1.37276, 1.09965
Dipole moment mu (Debye): 1.8279
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1131.8658
Zero-point vibrational energy (Hartree): 0.163348
Internal energy at 0 K (Hartree): -327.857748
Internal energy at 298.15 K (Hartree): -327.848792
Enthalpy at 298.15 K (Hartree): -327.847848
Free energy at 298.15 K (Hartree): -327.891478
Heat capacity at 298.15 K (cal/mol K): 33.169
Atomization energy at 0 K (kcal/mol): -1784.3092913201
Atomization energy at 298.15 K (kcal/mol): -1795.5762154151
Atomization enthalpy at 298.15 K (kcal/mol): -1806.245750942
Atomization free energy at 298.15 K (kcal/mol): -1658.6098259851