Molecule SMILES: N#CC#CC12CC(C1)N2
Rotational constants A, B, C (GHz): 6.33164, 0.71551, 0.71455
Dipole moment mu (Debye): 5.3329
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1547.3656
Zero-point vibrational energy (Hartree): 0.114182
Internal energy at 0 K (Hartree): -379.584812
Internal energy at 298.15 K (Hartree): -379.577318
Enthalpy at 298.15 K (Hartree): -379.576374
Free energy at 298.15 K (Hartree): -379.617482
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1561.272512432
Atomization energy at 298.15 K (kcal/mol): -1569.9026437091
Atomization enthalpy at 298.15 K (kcal/mol): -1578.199567707
Atomization free energy at 298.15 K (kcal/mol): -1458.900066663