Molecule SMILES: C#CC12CC3=CCN1C23
Rotational constants A, B, C (GHz): 4.00934, 1.44329, 1.24005
Dipole moment mu (Debye): 1.1042
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1004.3007
Zero-point vibrational energy (Hartree): 0.123419
Internal energy at 0 K (Hartree): -363.448181
Internal energy at 298.15 K (Hartree): -363.440972
Enthalpy at 298.15 K (Hartree): -363.440028
Free energy at 298.15 K (Hartree): -363.479412
Heat capacity at 298.15 K (cal/mol K): 29.213
Atomization energy at 0 K (kcal/mol): -1624.139501597
Atomization energy at 298.15 K (kcal/mol): -1633.8376531921
Atomization enthalpy at 298.15 K (kcal/mol): -1642.727573195
Atomization free energy at 298.15 K (kcal/mol): -1514.4866964101