Molecule SMILES: CC#CCC1(C)CC1C
Rotational constants A, B, C (GHz): 3.30075, 0.76636, 0.71326
Dipole moment mu (Debye): 0.0638
Isotropic polarizability alpha (Bohr^3): 95.34
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1744.8248
Zero-point vibrational energy (Hartree): 0.202882
Internal energy at 0 K (Hartree): -351.130916
Internal energy at 298.15 K (Hartree): -351.119708
Enthalpy at 298.15 K (Hartree): -351.118764
Free energy at 298.15 K (Hartree): -351.16852
Heat capacity at 298.15 K (cal/mol K): 40.043
Atomization energy at 0 K (kcal/mol): -2200.1381703141
Atomization energy at 298.15 K (kcal/mol): -2213.5474101351
Atomization enthalpy at 298.15 K (kcal/mol): -2226.588302173
Atomization free energy at 298.15 K (kcal/mol): -2047.9942207011