Molecule SMILES: CC12CC1C(C=C2)C#C
Rotational constants A, B, C (GHz): 3.10342, 1.19181, 1.14621
Dipole moment mu (Debye): 0.7791
Isotropic polarizability alpha (Bohr^3): 86.79
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1184.6802
Zero-point vibrational energy (Hartree): 0.158574
Internal energy at 0 K (Hartree): -348.721029
Internal energy at 298.15 K (Hartree): -348.712556
Enthalpy at 298.15 K (Hartree): -348.711612
Free energy at 298.15 K (Hartree): -348.753776
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1943.615628659
Atomization energy at 298.15 K (kcal/mol): -1955.1868946191
Atomization enthalpy at 298.15 K (kcal/mol): -1965.855802637
Atomization free energy at 298.15 K (kcal/mol): -1815.1657913771