Molecule SMILES: CC12CC(C1)(C=C2)C#C
Rotational constants A, B, C (GHz): 3.99987, 1.21675, 1.0949
Dipole moment mu (Debye): 0.8951
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1162.4796
Zero-point vibrational energy (Hartree): 0.158328
Internal energy at 0 K (Hartree): -348.695263
Internal energy at 298.15 K (Hartree): -348.687088
Enthalpy at 298.15 K (Hartree): -348.686144
Free energy at 298.15 K (Hartree): -348.727323
Heat capacity at 298.15 K (cal/mol K): 33.376
Atomization energy at 0 K (kcal/mol): -1927.4472317651
Atomization energy at 298.15 K (kcal/mol): -1939.2054954071
Atomization enthalpy at 298.15 K (kcal/mol): -1949.874403425
Atomization free energy at 298.15 K (kcal/mol): -1798.5662958001