Molecule SMILES: CC#CCC1CC1(C)C
Rotational constants A, B, C (GHz): 4.30784, 0.63677, 0.60691
Dipole moment mu (Debye): 0.1178
Isotropic polarizability alpha (Bohr^3): 96.18
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1971.6197
Zero-point vibrational energy (Hartree): 0.202774
Internal energy at 0 K (Hartree): -351.13095
Internal energy at 298.15 K (Hartree): -351.119717
Enthalpy at 298.15 K (Hartree): -351.118773
Free energy at 298.15 K (Hartree): -351.168926
Heat capacity at 298.15 K (cal/mol K): 40.057
Atomization energy at 0 K (kcal/mol): -2200.15950562
Atomization energy at 298.15 K (kcal/mol): -2213.5530577161
Atomization enthalpy at 298.15 K (kcal/mol): -2226.593949754
Atomization free energy at 298.15 K (kcal/mol): -2048.2489893551