Molecule SMILES: C#CCC1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.45975, 0.96014, 0.89558
Dipole moment mu (Debye): 1.0509
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1336.3544
Zero-point vibrational energy (Hartree): 0.158695
Internal energy at 0 K (Hartree): -348.633101
Internal energy at 298.15 K (Hartree): -348.62493
Enthalpy at 298.15 K (Hartree): -348.623985
Free energy at 298.15 K (Hartree): -348.666245
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1888.4400173071
Atomization energy at 298.15 K (kcal/mol): -1900.2007909851
Atomization enthalpy at 298.15 K (kcal/mol): -1910.869071494
Atomization free energy at 298.15 K (kcal/mol): -1760.2393010981