Molecule SMILES: CC1(CC1)C#C
Rotational constants A, B, C (GHz): 5.65815, 3.06401, 2.39381
Dipole moment mu (Debye): 0.7654
Isotropic polarizability alpha (Bohr^3): 59.61
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 582.3195
Zero-point vibrational energy (Hartree): 0.118255
Internal energy at 0 K (Hartree): -233.255259
Internal energy at 298.15 K (Hartree): -233.2487
Enthalpy at 298.15 K (Hartree): -233.247756
Free energy at 298.15 K (Hartree): -233.284774
Heat capacity at 298.15 K (cal/mol K): 24.638
Atomization energy at 0 K (kcal/mol): -1363.227534487
Atomization energy at 298.15 K (kcal/mol): -1371.555206426
Atomization enthalpy at 298.15 K (kcal/mol): -1379.261016946
Atomization free energy at 298.15 K (kcal/mol): -1273.501905104