Molecule SMILES: C#CC1C2C3CC3CN12
Rotational constants A, B, C (GHz): 2.69375, 1.65774, 1.4221
Dipole moment mu (Debye): 1.3197
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 986.7185
Zero-point vibrational energy (Hartree): 0.148804
Internal energy at 0 K (Hartree): -364.732919
Internal energy at 298.15 K (Hartree): -364.725503
Enthalpy at 298.15 K (Hartree): -364.724559
Free energy at 298.15 K (Hartree): -364.764465
Heat capacity at 298.15 K (cal/mol K): 30.205
Atomization energy at 0 K (kcal/mol): -1802.472539325
Atomization energy at 298.15 K (kcal/mol): -1813.8179020451
Atomization enthalpy at 298.15 K (kcal/mol): -1823.893814058
Atomization free energy at 298.15 K (kcal/mol): -1679.646437701