Molecule SMILES: CC1C2C(C#C)C2C1C
Rotational constants A, B, C (GHz): 2.03775, 1.48469, 1.43517
Dipole moment mu (Debye): 0.856
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1118.0905
Zero-point vibrational energy (Hartree): 0.181355
Internal energy at 0 K (Hartree): -349.894654
Internal energy at 298.15 K (Hartree): -349.885402
Enthalpy at 298.15 K (Hartree): -349.884458
Free energy at 298.15 K (Hartree): -349.927923
Heat capacity at 298.15 K (cal/mol K): 36.01
Atomization energy at 0 K (kcal/mol): -2052.22425887
Atomization energy at 298.15 K (kcal/mol): -2065.0838008071
Atomization enthalpy at 298.15 K (kcal/mol): -2076.938700835
Atomization free energy at 298.15 K (kcal/mol): -1910.7310195141