Molecule SMILES: O=C1C2C3CC1(C#C)C23
Rotational constants A, B, C (GHz): 2.74831, 1.72648, 1.28577
Dipole moment mu (Debye): 3.4543
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 976.0608
Zero-point vibrational energy (Hartree): 0.111857
Internal energy at 0 K (Hartree): -383.424358
Internal energy at 298.15 K (Hartree): -383.417075
Enthalpy at 298.15 K (Hartree): -383.416131
Free energy at 298.15 K (Hartree): -383.455962
Heat capacity at 298.15 K (cal/mol K): 28.756
Atomization energy at 0 K (kcal/mol): -1621.461293185
Atomization energy at 298.15 K (kcal/mol): -1630.2244563701
Atomization enthalpy at 298.15 K (kcal/mol): -1638.521380368
Atomization free energy at 298.15 K (kcal/mol): -1518.7801129881