Molecule SMILES: OC12CC1N1C(C#C)C21
Rotational constants A, B, C (GHz): 3.43603, 1.30975, 1.18842
Dipole moment mu (Debye): 2.4311
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1061.4917
Zero-point vibrational energy (Hartree): 0.122159
Internal energy at 0 K (Hartree): -400.603858
Internal energy at 298.15 K (Hartree): -400.595937
Enthalpy at 298.15 K (Hartree): -400.594993
Free energy at 298.15 K (Hartree): -400.635914
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1585.152367427
Atomization energy at 298.15 K (kcal/mol): -1594.4031051051
Atomization enthalpy at 298.15 K (kcal/mol): -1603.293025108
Atomization free energy at 298.15 K (kcal/mol): -1475.761233493