Molecule SMILES: CC#CCC1CC1C
Rotational constants A, B, C (GHz): 6.26017, 0.79435, 0.74885
Dipole moment mu (Debye): 0.1426
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1583.9331
Zero-point vibrational energy (Hartree): 0.175175
Internal energy at 0 K (Hartree): -311.838514
Internal energy at 298.15 K (Hartree): -311.828694
Enthalpy at 298.15 K (Hartree): -311.82775
Free energy at 298.15 K (Hartree): -311.874994
Heat capacity at 298.15 K (cal/mol K): 34.18
Atomization energy at 0 K (kcal/mol): -1920.843954558
Atomization energy at 298.15 K (kcal/mol): -1932.45789113
Atomization enthalpy at 298.15 K (kcal/mol): -1943.720422662
Atomization free energy at 298.15 K (kcal/mol): -1790.4927650061