Molecule SMILES: CC#CC1(CCCC1)C
Rotational constants A, B, C (GHz): 2.23245, 1.13691, 0.95334
Dipole moment mu (Debye): 0.2335
Isotropic polarizability alpha (Bohr^3): 93.64
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1424.608
Zero-point vibrational energy (Hartree): 0.205337
Internal energy at 0 K (Hartree): -351.158076
Internal energy at 298.15 K (Hartree): -351.147645
Enthalpy at 298.15 K (Hartree): -351.146701
Free energy at 298.15 K (Hartree): -351.19545
Heat capacity at 298.15 K (cal/mol K): 37.63
Atomization energy at 0 K (kcal/mol): -2217.181314754
Atomization energy at 298.15 K (kcal/mol): -2231.0781290681
Atomization enthalpy at 298.15 K (kcal/mol): -2244.119021106
Atomization free energy at 298.15 K (kcal/mol): -2064.8930380711