Molecule SMILES: O=CC12CC(C1)C2C#C
Rotational constants A, B, C (GHz): 2.62469, 1.37707, 1.06799
Dipole moment mu (Debye): 2.4717
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1141.569
Zero-point vibrational energy (Hartree): 0.134697
Internal energy at 0 K (Hartree): -384.612131
Internal energy at 298.15 K (Hartree): -384.60395
Enthalpy at 298.15 K (Hartree): -384.603006
Free energy at 298.15 K (Hartree): -384.645264
Heat capacity at 298.15 K (cal/mol K): 30.973
Atomization energy at 0 K (kcal/mol): -1738.947920728
Atomization energy at 298.15 K (kcal/mol): -1748.9246863191
Atomization enthalpy at 298.15 K (kcal/mol): -1758.407602327
Atomization free energy at 298.15 K (kcal/mol): -1623.8552400201