Molecule SMILES: CC1C2C3CC1(C#C)N23
Rotational constants A, B, C (GHz): 2.56317, 1.65583, 1.30122
Dipole moment mu (Debye): 1.9021
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1037.6775
Zero-point vibrational energy (Hartree): 0.14731
Internal energy at 0 K (Hartree): -364.724666
Internal energy at 298.15 K (Hartree): -364.716714
Enthalpy at 298.15 K (Hartree): -364.715769
Free energy at 298.15 K (Hartree): -364.756792
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1797.2937075481
Atomization energy at 298.15 K (kcal/mol): -1808.3027254441
Atomization enthalpy at 298.15 K (kcal/mol): -1818.378009948
Atomization free energy at 298.15 K (kcal/mol): -1674.8315611441