Molecule SMILES: CC(C)CC#CC1CN1
Rotational constants A, B, C (GHz): 5.04225, 0.56606, 0.53317
Dipole moment mu (Debye): 1.8756
Isotropic polarizability alpha (Bohr^3): 94.38
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 2138.3995
Zero-point vibrational energy (Hartree): 0.192869
Internal energy at 0 K (Hartree): -367.168457
Internal energy at 298.15 K (Hartree): -367.157831
Enthalpy at 298.15 K (Hartree): -367.156887
Free energy at 298.15 K (Hartree): -367.207619
Heat capacity at 298.15 K (cal/mol K): 37.801
Atomization energy at 0 K (kcal/mol): -2075.091314339
Atomization energy at 298.15 K (kcal/mol): -2087.9765841451
Atomization enthalpy at 298.15 K (kcal/mol): -2100.424480178
Atomization free energy at 298.15 K (kcal/mol): -1930.3023977151