Molecule SMILES: CC#CC1CC=CC1C
Rotational constants A, B, C (GHz): 3.34074, 0.9484, 0.80106
Dipole moment mu (Debye): 0.2205
Isotropic polarizability alpha (Bohr^3): 92.84
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1504.8984
Zero-point vibrational energy (Hartree): 0.181907
Internal energy at 0 K (Hartree): -349.950165
Internal energy at 298.15 K (Hartree): -349.940314
Enthalpy at 298.15 K (Hartree): -349.93937
Free energy at 298.15 K (Hartree): -349.98655
Heat capacity at 298.15 K (cal/mol K): 35.597
Atomization energy at 0 K (kcal/mol): -2087.0579109691
Atomization energy at 298.15 K (kcal/mol): -2099.5415750151
Atomization enthalpy at 298.15 K (kcal/mol): -2111.396475043
Atomization free energy at 298.15 K (kcal/mol): -1947.5199896571