Molecule SMILES: CC1(CCCC1)CC#C
Rotational constants A, B, C (GHz): 2.60629, 1.18836, 1.05049
Dipole moment mu (Debye): 0.6577
Isotropic polarizability alpha (Bohr^3): 90.16
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1290.6401
Zero-point vibrational energy (Hartree): 0.205494
Internal energy at 0 K (Hartree): -351.146289
Internal energy at 298.15 K (Hartree): -351.136602
Enthalpy at 298.15 K (Hartree): -351.135658
Free energy at 298.15 K (Hartree): -351.18059
Heat capacity at 298.15 K (cal/mol K): 37.408
Atomization energy at 0 K (kcal/mol): -2209.7848661711
Atomization energy at 298.15 K (kcal/mol): -2224.1485471811
Atomization enthalpy at 298.15 K (kcal/mol): -2237.189439219
Atomization free energy at 298.15 K (kcal/mol): -2055.5682543311