Molecule SMILES: C#CC12CC3C(C1)N3C2
Rotational constants A, B, C (GHz): 3.92016, 1.38653, 1.37579
Dipole moment mu (Debye): 1.2182
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 995.7985
Zero-point vibrational energy (Hartree): 0.150145
Internal energy at 0 K (Hartree): -364.77818
Internal energy at 298.15 K (Hartree): -364.771281
Enthalpy at 298.15 K (Hartree): -364.770337
Free energy at 298.15 K (Hartree): -364.809112
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1830.8742241741
Atomization energy at 298.15 K (kcal/mol): -1842.5440090471
Atomization enthalpy at 298.15 K (kcal/mol): -1852.61992106
Atomization free energy at 298.15 K (kcal/mol): -1707.6628320241