Molecule SMILES: CC12C3CN1C3C2C#C
Rotational constants A, B, C (GHz): 3.23756, 1.44265, 1.22394
Dipole moment mu (Debye): 1.9393
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1066.7071
Zero-point vibrational energy (Hartree): 0.14645
Internal energy at 0 K (Hartree): -364.683667
Internal energy at 298.15 K (Hartree): -364.675703
Enthalpy at 298.15 K (Hartree): -364.674758
Free energy at 298.15 K (Hartree): -364.715809
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1771.566466057
Atomization energy at 298.15 K (kcal/mol): -1782.567953845
Atomization enthalpy at 298.15 K (kcal/mol): -1792.643238349
Atomization free energy at 298.15 K (kcal/mol): -1649.114359797