Molecule SMILES: CC1C2CC3N2C13C#C
Rotational constants A, B, C (GHz): 2.76277, 1.59677, 1.21804
Dipole moment mu (Debye): 1.9558
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1062.8022
Zero-point vibrational energy (Hartree): 0.147461
Internal energy at 0 K (Hartree): -364.725276
Internal energy at 298.15 K (Hartree): -364.717335
Enthalpy at 298.15 K (Hartree): -364.716391
Free energy at 298.15 K (Hartree): -364.7574
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1797.6764880381
Atomization energy at 298.15 K (kcal/mol): -1808.6924085331
Atomization enthalpy at 298.15 K (kcal/mol): -1818.768320546
Atomization free energy at 298.15 K (kcal/mol): -1675.2130866161