Molecule SMILES: CCC1(C)CC1CC#C
Rotational constants A, B, C (GHz): 3.43176, 0.80419, 0.73773
Dipole moment mu (Debye): 0.8749
Isotropic polarizability alpha (Bohr^3): 92.78
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1651.263
Zero-point vibrational energy (Hartree): 0.20301
Internal energy at 0 K (Hartree): -351.118233
Internal energy at 298.15 K (Hartree): -351.10752
Enthalpy at 298.15 K (Hartree): -351.106576
Free energy at 298.15 K (Hartree): -351.154179
Heat capacity at 298.15 K (cal/mol K): 39.906
Atomization energy at 0 K (kcal/mol): -2192.179473667
Atomization energy at 298.15 K (kcal/mol): -2205.8993304431
Atomization enthalpy at 298.15 K (kcal/mol): -2218.940222481
Atomization free energy at 298.15 K (kcal/mol): -2038.9951141321