Molecule SMILES: CC#CCCC1(CC1)C
Rotational constants A, B, C (GHz): 4.42023, 0.58882, 0.5633
Dipole moment mu (Debye): 0.1329
Isotropic polarizability alpha (Bohr^3): 95.78
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 2083.6348
Zero-point vibrational energy (Hartree): 0.203371
Internal energy at 0 K (Hartree): -351.129857
Internal energy at 298.15 K (Hartree): -351.1188
Enthalpy at 298.15 K (Hartree): -351.117856
Free energy at 298.15 K (Hartree): -351.168286
Heat capacity at 298.15 K (cal/mol K): 39.328
Atomization energy at 0 K (kcal/mol): -2199.4736382831
Atomization energy at 298.15 K (kcal/mol): -2212.9776319631
Atomization enthalpy at 298.15 K (kcal/mol): -2226.018524001
Atomization free energy at 298.15 K (kcal/mol): -2047.8473835951