Molecule SMILES: CC#CC12CC(C1)C2O
Rotational constants A, B, C (GHz): 3.1399, 0.97383, 0.85232
Dipole moment mu (Debye): 1.4246
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1436.5361
Zero-point vibrational energy (Hartree): 0.158391
Internal energy at 0 K (Hartree): -385.817414
Internal energy at 298.15 K (Hartree): -385.808271
Enthalpy at 298.15 K (Hartree): -385.807326
Free energy at 298.15 K (Hartree): -385.853027
Heat capacity at 298.15 K (cal/mol K): 33.696
Atomization energy at 0 K (kcal/mol): -1867.422230861
Atomization energy at 298.15 K (kcal/mol): -1878.5724382821
Atomization enthalpy at 298.15 K (kcal/mol): -1889.240718791
Atomization free energy at 298.15 K (kcal/mol): -1740.5148107011