Molecule SMILES: CC#CC1CC(C)C=C1
Rotational constants A, B, C (GHz): 4.00175, 0.7547, 0.69802
Dipole moment mu (Debye): 0.1371
Isotropic polarizability alpha (Bohr^3): 94.47
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1724.3433
Zero-point vibrational energy (Hartree): 0.181678
Internal energy at 0 K (Hartree): -349.950621
Internal energy at 298.15 K (Hartree): -349.940674
Enthalpy at 298.15 K (Hartree): -349.93973
Free energy at 298.15 K (Hartree): -349.987731
Heat capacity at 298.15 K (cal/mol K): 35.709
Atomization energy at 0 K (kcal/mol): -2087.3440550731
Atomization energy at 298.15 K (kcal/mol): -2099.7674782551
Atomization enthalpy at 298.15 K (kcal/mol): -2111.622378283
Atomization free energy at 298.15 K (kcal/mol): -1948.2610777861