Molecule SMILES: CC12C3CN1C2(C3)C#C
Rotational constants A, B, C (GHz): 2.76012, 1.55214, 1.28914
Dipole moment mu (Debye): 2.0715
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1052.7554
Zero-point vibrational energy (Hartree): 0.146901
Internal energy at 0 K (Hartree): -364.720684
Internal energy at 298.15 K (Hartree): -364.712612
Enthalpy at 298.15 K (Hartree): -364.711667
Free energy at 298.15 K (Hartree): -364.752883
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1794.79496671
Atomization energy at 298.15 K (kcal/mol): -1805.728683526
Atomization enthalpy at 298.15 K (kcal/mol): -1815.80396803
Atomization free energy at 298.15 K (kcal/mol): -1672.378628463