Molecule SMILES: CCCC#CC1(CC1)C
Rotational constants A, B, C (GHz): 4.28015, 0.56632, 0.5475
Dipole moment mu (Debye): 0.1523
Isotropic polarizability alpha (Bohr^3): 97.87
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 2184.7989
Zero-point vibrational energy (Hartree): 0.203713
Internal energy at 0 K (Hartree): -351.131473
Internal energy at 298.15 K (Hartree): -351.120548
Enthalpy at 298.15 K (Hartree): -351.119604
Free energy at 298.15 K (Hartree): -351.170192
Heat capacity at 298.15 K (cal/mol K): 39.248
Atomization energy at 0 K (kcal/mol): -2200.4876928271
Atomization energy at 298.15 K (kcal/mol): -2214.0745176951
Atomization enthalpy at 298.15 K (kcal/mol): -2227.115409733
Atomization free energy at 298.15 K (kcal/mol): -2049.043415749