Molecule SMILES: CC#CC1(C)NC1C#C
Rotational constants A, B, C (GHz): 1.90643, 1.26497, 0.84715
Dipole moment mu (Debye): 1.6842
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1417.9803
Zero-point vibrational energy (Hartree): 0.144044
Internal energy at 0 K (Hartree): -364.729139
Internal energy at 298.15 K (Hartree): -364.718801
Enthalpy at 298.15 K (Hartree): -364.717857
Free energy at 298.15 K (Hartree): -364.766543
Heat capacity at 298.15 K (cal/mol K): 36.608
Atomization energy at 0 K (kcal/mol): -1800.100555305
Atomization energy at 298.15 K (kcal/mol): -1809.612336727
Atomization enthalpy at 298.15 K (kcal/mol): -1819.68824874
Atomization free energy at 298.15 K (kcal/mol): -1680.9504014031