Molecule SMILES: CC12CC(C1)(C#C)C2O
Rotational constants A, B, C (GHz): 3.04588, 1.27341, 1.06194
Dipole moment mu (Debye): 1.5805
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1188.0559
Zero-point vibrational energy (Hartree): 0.157288
Internal energy at 0 K (Hartree): -385.814034
Internal energy at 298.15 K (Hartree): -385.805037
Enthalpy at 298.15 K (Hartree): -385.804093
Free energy at 298.15 K (Hartree): -385.847121
Heat capacity at 298.15 K (cal/mol K): 35.084
Atomization energy at 0 K (kcal/mol): -1865.3012504411
Atomization energy at 298.15 K (kcal/mol): -1876.5430741761
Atomization enthalpy at 298.15 K (kcal/mol): -1887.211982194
Atomization free energy at 298.15 K (kcal/mol): -1736.8087425471