Molecule SMILES: CC1(C#C)C2C3CC1C23
Rotational constants A, B, C (GHz): 3.18745, 1.51794, 1.30649
Dipole moment mu (Debye): 0.7291
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1036.8775
Zero-point vibrational energy (Hartree): 0.158703
Internal energy at 0 K (Hartree): -348.669097
Internal energy at 298.15 K (Hartree): -348.661134
Enthalpy at 298.15 K (Hartree): -348.66019
Free energy at 298.15 K (Hartree): -348.701013
Heat capacity at 298.15 K (cal/mol K): 32.36
Atomization energy at 0 K (kcal/mol): -1911.0278312711
Atomization energy at 298.15 K (kcal/mol): -1922.9191268211
Atomization enthalpy at 298.15 K (kcal/mol): -1933.588034839
Atomization free energy at 298.15 K (kcal/mol): -1782.05653401