Molecule SMILES: CCC1C2CC1C2C#C
Rotational constants A, B, C (GHz): 2.60544, 1.1919, 0.94181
Dipole moment mu (Debye): 0.6992
Isotropic polarizability alpha (Bohr^3): 89.86
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1333.5029
Zero-point vibrational energy (Hartree): 0.182225
Internal energy at 0 K (Hartree): -349.872714
Internal energy at 298.15 K (Hartree): -349.86391
Enthalpy at 298.15 K (Hartree): -349.862966
Free energy at 298.15 K (Hartree): -349.906267
Heat capacity at 298.15 K (cal/mol K): 34.415
Atomization energy at 0 K (kcal/mol): -2038.45671141
Atomization energy at 298.15 K (kcal/mol): -2051.5973773791
Atomization enthalpy at 298.15 K (kcal/mol): -2063.452277407
Atomization free energy at 298.15 K (kcal/mol): -1897.1416846101