Molecule SMILES: C#CC#CC1CC2CN12
Rotational constants A, B, C (GHz): 5.25502, 0.77702, 0.73865
Dipole moment mu (Debye): 1.711
Isotropic polarizability alpha (Bohr^3): 92.25
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1518.4796
Zero-point vibrational energy (Hartree): 0.123576
Internal energy at 0 K (Hartree): -363.506254
Internal energy at 298.15 K (Hartree): -363.498062
Enthalpy at 298.15 K (Hartree): -363.497118
Free energy at 298.15 K (Hartree): -363.539455
Heat capacity at 298.15 K (cal/mol K): 30.958
Atomization energy at 0 K (kcal/mol): -1660.5808317541
Atomization energy at 298.15 K (kcal/mol): -1669.6621420021
Atomization enthalpy at 298.15 K (kcal/mol): -1678.552062005
Atomization free energy at 298.15 K (kcal/mol): -1552.164219297