Molecule SMILES: CCC(C)C#CC1CN1
Rotational constants A, B, C (GHz): 4.53011, 0.58636, 0.5451
Dipole moment mu (Debye): 1.9112
Isotropic polarizability alpha (Bohr^3): 94.7
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 2104.5341
Zero-point vibrational energy (Hartree): 0.193109
Internal energy at 0 K (Hartree): -367.166389
Internal energy at 298.15 K (Hartree): -367.155721
Enthalpy at 298.15 K (Hartree): -367.154777
Free energy at 298.15 K (Hartree): -367.204124
Heat capacity at 298.15 K (cal/mol K): 37.829
Atomization energy at 0 K (kcal/mol): -2073.793625727
Atomization energy at 298.15 K (kcal/mol): -2086.6525401551
Atomization enthalpy at 298.15 K (kcal/mol): -2099.100436188
Atomization free energy at 298.15 K (kcal/mol): -1928.1092537601