Molecule SMILES: CC1(NC1C#C)C#C
Rotational constants A, B, C (GHz): 4.47941, 1.30989, 1.22249
Dipole moment mu (Debye): 1.2023
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1015.1162
Zero-point vibrational energy (Hartree): 0.115847
Internal energy at 0 K (Hartree): -325.432756
Internal energy at 298.15 K (Hartree): -325.424265
Enthalpy at 298.15 K (Hartree): -325.423321
Free energy at 298.15 K (Hartree): -325.465258
Heat capacity at 298.15 K (cal/mol K): 31.594
Atomization energy at 0 K (kcal/mol): -1518.30822622
Atomization energy at 298.15 K (kcal/mol): -1526.312731024
Atomization enthalpy at 298.15 K (kcal/mol): -1534.610282531
Atomization free energy at 298.15 K (kcal/mol): -1418.580103377