Molecule SMILES: C#CC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.9986, 1.68173, 1.49127
Dipole moment mu (Debye): 1.2774
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 855.2104
Zero-point vibrational energy (Hartree): 0.118157
Internal energy at 0 K (Hartree): -325.400184
Internal energy at 298.15 K (Hartree): -325.393452
Enthalpy at 298.15 K (Hartree): -325.392508
Free energy at 298.15 K (Hartree): -325.430695
Heat capacity at 298.15 K (cal/mol K): 27.033
Atomization energy at 0 K (kcal/mol): -1497.8690030721
Atomization energy at 298.15 K (kcal/mol): -1506.9772962071
Atomization enthalpy at 298.15 K (kcal/mol): -1515.274847714
Atomization free energy at 298.15 K (kcal/mol): -1396.8915098101