Molecule SMILES: CC#CCC1(CC1)C
Rotational constants A, B, C (GHz): 4.45858, 0.97054, 0.93493
Dipole moment mu (Debye): 0.2312
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1361.1646
Zero-point vibrational energy (Hartree): 0.174917
Internal energy at 0 K (Hartree): -311.841789
Internal energy at 298.15 K (Hartree): -311.832108
Enthalpy at 298.15 K (Hartree): -311.831164
Free energy at 298.15 K (Hartree): -311.877438
Heat capacity at 298.15 K (cal/mol K): 34.454
Atomization energy at 0 K (kcal/mol): -1922.899046533
Atomization energy at 298.15 K (kcal/mol): -1934.6002068561
Atomization enthalpy at 298.15 K (kcal/mol): -1945.862738388
Atomization free energy at 298.15 K (kcal/mol): -1792.026397002