Molecule SMILES: C#CC1C2C3CC(C3)N12
Rotational constants A, B, C (GHz): 3.73317, 1.43548, 1.30068
Dipole moment mu (Debye): 1.3746
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1016.3049
Zero-point vibrational energy (Hartree): 0.149447
Internal energy at 0 K (Hartree): -364.711149
Internal energy at 298.15 K (Hartree): -364.704193
Enthalpy at 298.15 K (Hartree): -364.703249
Free energy at 298.15 K (Hartree): -364.74224
Heat capacity at 298.15 K (cal/mol K): 29.107
Atomization energy at 0 K (kcal/mol): -1788.811668395
Atomization energy at 298.15 K (kcal/mol): -1800.4456852551
Atomization enthalpy at 298.15 K (kcal/mol): -1810.521597268
Atomization free energy at 298.15 K (kcal/mol): -1665.7000501761