Molecule SMILES: CC1(NC1CC#C)C#C
Rotational constants A, B, C (GHz): 3.72618, 0.85788, 0.7764
Dipole moment mu (Debye): 1.1637
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1487.8207
Zero-point vibrational energy (Hartree): 0.144203
Internal energy at 0 K (Hartree): -364.72119
Internal energy at 298.15 K (Hartree): -364.711275
Enthalpy at 298.15 K (Hartree): -364.71033
Free energy at 298.15 K (Hartree): -364.756182
Heat capacity at 298.15 K (cal/mol K): 36.592
Atomization energy at 0 K (kcal/mol): -1795.112486264
Atomization energy at 298.15 K (kcal/mol): -1804.8897039931
Atomization enthalpy at 298.15 K (kcal/mol): -1814.964988497
Atomization free energy at 298.15 K (kcal/mol): -1674.448780654