Molecule SMILES: CC1C2N3CC2(C#C)C13
Rotational constants A, B, C (GHz): 3.19777, 1.387, 1.10059
Dipole moment mu (Debye): 1.2428
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1132.8533
Zero-point vibrational energy (Hartree): 0.146787
Internal energy at 0 K (Hartree): -364.68312
Internal energy at 298.15 K (Hartree): -364.675198
Enthalpy at 298.15 K (Hartree): -364.674254
Free energy at 298.15 K (Hartree): -364.715278
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1771.223218634
Atomization energy at 298.15 K (kcal/mol): -1782.2510618001
Atomization enthalpy at 298.15 K (kcal/mol): -1792.326973813
Atomization free energy at 298.15 K (kcal/mol): -1648.781152518