Molecule SMILES: C#CC12C3C1N1CC2C31
Rotational constants A, B, C (GHz): 4.01122, 1.50858, 1.37596
Dipole moment mu (Debye): 0.9877
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 950.1238
Zero-point vibrational energy (Hartree): 0.125074
Internal energy at 0 K (Hartree): -363.48202
Internal energy at 298.15 K (Hartree): -363.475441
Enthalpy at 298.15 K (Hartree): -363.474497
Free energy at 298.15 K (Hartree): -363.512748
Heat capacity at 298.15 K (cal/mol K): 27.355
Atomization energy at 0 K (kcal/mol): -1645.373778648
Atomization energy at 298.15 K (kcal/mol): -1655.4672609131
Atomization enthalpy at 298.15 K (kcal/mol): -1664.357180916
Atomization free energy at 298.15 K (kcal/mol): -1535.4053364341