Molecule SMILES: CCn1cc(nn1)C#C
Rotational constants A, B, C (GHz): 5.10968, 0.91427, 0.82766
Dipole moment mu (Debye): 4.7465
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1387.0516
Zero-point vibrational energy (Hartree): 0.124071
Internal energy at 0 K (Hartree): -396.903369
Internal energy at 298.15 K (Hartree): -396.894838
Enthalpy at 298.15 K (Hartree): -396.893894
Free energy at 298.15 K (Hartree): -396.937628
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1612.223105687
Atomization energy at 298.15 K (kcal/mol): -1621.090435366
Atomization enthalpy at 298.15 K (kcal/mol): -1629.980355369
Atomization free energy at 298.15 K (kcal/mol): -1503.8541839141