Molecule SMILES: CC#CC(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.55572, 0.98451, 0.78851
Dipole moment mu (Debye): 1.534
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1503.3266
Zero-point vibrational energy (Hartree): 0.14518
Internal energy at 0 K (Hartree): -364.718678
Internal energy at 298.15 K (Hartree): -364.708557
Enthalpy at 298.15 K (Hartree): -364.707613
Free energy at 298.15 K (Hartree): -364.755664
Heat capacity at 298.15 K (cal/mol K): 35.381
Atomization energy at 0 K (kcal/mol): -1793.5361836561
Atomization energy at 298.15 K (kcal/mol): -1803.1841345311
Atomization enthalpy at 298.15 K (kcal/mol): -1813.260046544
Atomization free energy at 298.15 K (kcal/mol): -1674.1237309921