Molecule SMILES: CC1C2C3CC1(C#C)C23
Rotational constants A, B, C (GHz): 2.55665, 1.6195, 1.28307
Dipole moment mu (Debye): 0.7345
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1061.917
Zero-point vibrational energy (Hartree): 0.158809
Internal energy at 0 K (Hartree): -348.67594
Internal energy at 298.15 K (Hartree): -348.667896
Enthalpy at 298.15 K (Hartree): -348.666951
Free energy at 298.15 K (Hartree): -348.708063
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1915.3218753581
Atomization energy at 298.15 K (kcal/mol): -1927.1623426791
Atomization enthalpy at 298.15 K (kcal/mol): -1937.830623188
Atomization free energy at 298.15 K (kcal/mol): -1786.48047246