Molecule SMILES: CC#CC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.29396, 0.89221, 0.87094
Dipole moment mu (Debye): 0.1678
Isotropic polarizability alpha (Bohr^3): 91.65
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1458.5305
Zero-point vibrational energy (Hartree): 0.184113
Internal energy at 0 K (Hartree): -349.92712
Internal energy at 298.15 K (Hartree): -349.918474
Enthalpy at 298.15 K (Hartree): -349.91753
Free energy at 298.15 K (Hartree): -349.962085
Heat capacity at 298.15 K (cal/mol K): 32.65
Atomization energy at 0 K (kcal/mol): -2072.596966064
Atomization energy at 298.15 K (kcal/mol): -2085.8367784551
Atomization enthalpy at 298.15 K (kcal/mol): -2097.691678483
Atomization free energy at 298.15 K (kcal/mol): -1932.1679819721